argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-188216/nwchemarrows-2025-2-17-1-31-188216.nw NWChem w/ OpenMP: maximum threads = 1 ============================== echo of input deck ============================== permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-188216 scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-188216 ######################### START NWCHEM INPUT DECK - NWJOB 188216 ######################## # # NWChemJobId: 67ae77b8fdc7b3bac62a9bb2 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Feb 13 14:52:31 2025 # - adding tag homolumoresubmitjob:80715:homolumoresubmitjob osmiles:O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles to input deck. # # - pubchem_synonyms = ['2,4,6-TRINITROTOLUENE', 'Trinitrotoluene', '118-96-7', 'Trotyl', 'Tritol', 's-Trinitrotoluol', 's-Trinitrotoluene', 'Tolite', '2-Methyl-1,3,5-trinitrobenzene', 'sym-Trinitrotoluol', 'trinitrotoluol', 'Gradetol', 'Tritol (explosiv # # - queue_number = 188216 # - mformula = C7H4N3O6 # - name = /srv/arrows/Projects/Work/homolumo-80715.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{-1} basisHZ{default} property{mo_coefficients} # - smiles = O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C # - csmiles = O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C # - InChI = InChI=1S/C7H4N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2H,1H3 # - InChIKey = DWRNYJRBGMEGOX-UHFFFAOYSA-N # - pubchem_cid = 8376 # - pubchem_smiles = CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] # - pubchem_iupac = 2-methyl-1,3,5-trinitrobenzene # - pubchem_synonym0 = 2,4,6-TRINITROTOLUENE # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = -1 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # O H O # # # # | | | | | # | | | | | # | | | | | # | | | | | # | # | # N __ N # _ __ _/ \_ _ __ # _/ _ \_ __/ __ \__ _/ __ \_ # __/ _/ \_ _/ __/ \__ _/ \_ \_ # __/ \_ _/ __/ \_ _/ \_ # O \_/ _/ \___/ O # | | # | | | # | | | # | | | # | | | # | | | # | | | # | | | # H |_ __ . # _/ \_ \__ _/ # __ __/ \__ \__ _/ # \__ __/ \__ \_ __/ # \_ _/ \_ _/ # \__/ \__/ # / \ | # / \ | # | | | # / \ | # / \ | # / \ | # | # # H H # N # _ _ # _/ \_ # __/ _/ \_ \__ # _/ \_ # O / \ O # # # # # title "swnc: cb theory=dft xc=b3lyp formula=C7H4N3O6 charge=-1 mult=1" #machinejob:Shirky #vtag= homolumoresubmitjob:80715:homolumoresubmitjob osmiles:O=N(=O)c1[c]c(N(=O)=O)c(c(c1)N(=O)=O)C:osmiles echo start dft-b3lyp-188216 memory 1900 mb charge -1 geometry units angstroms print xyz noautosym noautoz O -1.902340 1.199250 -2.994129 N -1.342911 1.794339 -2.065694 O -1.322394 3.008110 -1.960505 C -0.661934 0.959911 -1.011248 C 0.170318 1.584865 -0.093960 C 0.714894 0.663096 0.784919 C 0.550199 -0.719807 0.849842 C -0.327161 -1.226920 -0.136430 C -0.943877 -0.395096 -1.065102 N -0.626035 -2.650318 -0.243558 O 0.175016 -3.462032 0.226179 O -1.663887 -2.987577 -0.814786 C 1.216039 -1.561302 1.907733 N 1.636397 1.252661 1.827565 O 2.840779 1.221363 1.603950 O 1.132344 1.733911 2.833083 H -1.607166 -0.815313 -1.801978 H 1.585606 -0.940130 2.718972 H 2.054053 -2.118604 1.490476 H 0.528404 -2.296202 2.320384 end basis "ao basis" cartesian print C library 6-311++G(2d,2p) H library 6-311++G(2d,2p) N library 6-311++G(2d,2p) O library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 1 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.576000 2.126000 1.576000 1.635000 1.635000 1.635000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 2.096000 2.126000 1.576000 1.576000 1.172000 1.172000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-188216.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 58 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-188216.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 59 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 188216 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.2.3 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = bsc120c-pg0-10 program = /opt/nwchem/bin/nwchem date = Mon Feb 17 02:37:20 2025 compiled = Sun_Oct_20_01:57:29_2024 source = /nwchem nwchem branch = 7.2.3 nwchem revision = v7.2.0-beta1-1251-g8b10b93970 ga revision = v5.8.2-185-g339b4f1e use scalapack = T input = /anfhome/eric.bylaska/Work/SNWC/arrows-188216/nwchemarrows-2025-2-17-1-31-188216.nw prefix = dft-b3lyp-188216. data base = /anfhome/eric.bylaska/Work/SNWC/arrows-188216/dft-b3lyp-188216.db status = startup nproc = 119 time left = -1s Memory information ------------------ heap = 96847642 doubles = 738.9 Mbytes stack = 96847643 doubles = 738.9 Mbytes global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack) total = 249036796 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-188216 0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-188216 NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=C7H4N3O6 charge=-1 mult=1 -------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -1.89034057 1.21543081 -2.99344122 2 N 7.0000 -1.33091157 1.81051981 -2.06500622 3 O 8.0000 -1.31039457 3.02429081 -1.95981722 4 C 6.0000 -0.64993457 0.97609181 -1.01056022 5 C 6.0000 0.18231743 1.60104581 -0.09327222 6 C 6.0000 0.72689343 0.67927681 0.78560678 7 C 6.0000 0.56219843 -0.70362619 0.85052978 8 C 6.0000 -0.31516157 -1.21073919 -0.13574222 9 C 6.0000 -0.93187757 -0.37891519 -1.06441422 10 N 7.0000 -0.61403557 -2.63413719 -0.24287022 11 O 8.0000 0.18701543 -3.44585119 0.22686678 12 O 8.0000 -1.65188757 -2.97139619 -0.81409822 13 C 6.0000 1.22803843 -1.54512119 1.90842078 14 N 7.0000 1.64839643 1.26884181 1.82825278 15 O 8.0000 2.85277843 1.23754381 1.60463778 16 O 8.0000 1.14434343 1.75009181 2.83377078 17 H 1.0000 -1.59516657 -0.79913219 -1.80129022 18 H 1.0000 1.59760543 -0.92394919 2.71965978 19 H 1.0000 2.06605243 -2.10242319 1.49116378 20 H 1.0000 0.54040343 -2.28002119 2.32107178 Atomic Mass ----------- O 15.994910 N 14.003070 C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 1077.2158833042 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 -0.0000000000 XYZ format geometry ------------------- 20 geometry O -1.89034057 1.21543081 -2.99344122 N -1.33091157 1.81051981 -2.06500622 O -1.31039457 3.02429081 -1.95981722 C -0.64993457 0.97609181 -1.01056022 C 0.18231743 1.60104581 -0.09327222 C 0.72689343 0.67927681 0.78560678 C 0.56219843 -0.70362619 0.85052978 C -0.31516157 -1.21073919 -0.13574222 C -0.93187757 -0.37891519 -1.06441422 N -0.61403557 -2.63413719 -0.24287022 O 0.18701543 -3.44585119 0.22686678 O -1.65188757 -2.97139619 -0.81409822 C 1.22803843 -1.54512119 1.90842078 N 1.64839643 1.26884181 1.82825278 O 2.85277843 1.23754381 1.60463778 O 1.14434343 1.75009181 2.83377078 H -1.59516657 -0.79913219 -1.80129022 H 1.59760543 -0.92394919 2.71965978 H 2.06605243 -2.10242319 1.49116378 H 0.54040343 -2.28002119 2.32107178 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 O | 2.33676 | 1.23656 3 O | 2 N | 2.30262 | 1.21849 4 C | 2 N | 2.84832 | 1.50727 5 C | 4 C | 2.62164 | 1.38731 6 C | 5 C | 2.61756 | 1.38515 7 C | 6 C | 2.63463 | 1.39419 8 C | 7 C | 2.67225 | 1.41409 9 C | 4 C | 2.61741 | 1.38508 9 C | 8 C | 2.62849 | 1.39094 10 N | 8 C | 2.75593 | 1.45838 11 O | 10 N | 2.33074 | 1.23338 12 O | 10 N | 2.32765 | 1.23174 13 C | 7 C | 2.84753 | 1.50685 14 N | 6 C | 2.85584 | 1.51125 15 O | 14 N | 2.31560 | 1.22536 16 O | 14 N | 2.31191 | 1.22341 17 H | 9 C | 2.03488 | 1.07681 18 H | 13 C | 2.05324 | 1.08653 19 H | 13 C | 2.05881 | 1.08948 20 H | 13 C | 2.05555 | 1.08775 ------------------------------------------------------------------------------ number of included internuclear distances: 20 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 O | 2 N | 3 O | 123.49 1 O | 2 N | 4 C | 117.60 3 O | 2 N | 4 C | 118.91 2 N | 4 C | 5 C | 118.96 2 N | 4 C | 9 C | 114.99 5 C | 4 C | 9 C | 126.05 4 C | 5 C | 6 C | 110.83 5 C | 6 C | 7 C | 130.03 5 C | 6 C | 14 N | 114.70 7 C | 6 C | 14 N | 115.27 6 C | 7 C | 8 C | 113.36 6 C | 7 C | 13 C | 122.30 8 C | 7 C | 13 C | 124.30 7 C | 8 C | 9 C | 121.76 7 C | 8 C | 10 N | 121.90 9 C | 8 C | 10 N | 116.35 4 C | 9 C | 8 C | 117.96 4 C | 9 C | 17 H | 122.26 8 C | 9 C | 17 H | 119.78 8 C | 10 N | 11 O | 118.77 8 C | 10 N | 12 O | 118.29 11 O | 10 N | 12 O | 122.93 7 C | 13 C | 18 H | 110.81 7 C | 13 C | 19 H | 110.90 7 C | 13 C | 20 H | 111.36 18 H | 13 C | 19 H | 108.47 18 H | 13 C | 20 H | 108.54 19 H | 13 C | 20 H | 106.62 6 C | 14 N | 15 O | 117.61 6 C | 14 N | 16 O | 117.99 15 O | 14 N | 16 O | 124.40 ------------------------------------------------------------------------------ number of included internuclear angles: 31 ============================================================================== library name resolved from: environment library file name is: Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.29348000E+03 0.001970 1 S 9.49044000E+02 0.014961 1 S 2.18776000E+02 0.073501 1 S 6.36916000E+01 0.248937 1 S 1.88282000E+01 0.602460 1 S 2.72023000E+00 0.256202 2 S 3.06331000E+01 0.111906 2 S 7.02614000E+00 0.921666 2 S 2.11205000E+00 -0.002569 3 P 3.06331000E+01 0.038312 3 P 7.02614000E+00 0.237403 3 P 2.11205000E+00 0.817592 4 S 6.84009000E-01 1.000000 5 P 6.84009000E-01 1.000000 6 S 2.00878000E-01 1.000000 7 P 2.00878000E-01 1.000000 8 S 6.39000000E-02 1.000000 9 P 6.39000000E-02 1.000000 10 D 1.82600000E+00 1.000000 11 D 4.56500000E-01 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=C7H4N3O6 charge=-1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p N 6-311++G(2d,2p) 11 29 5s4p2d O 6-311++G(2d,2p) 11 29 5s4p2d in cosmo_initialize ... solvent parameters solvname_short: unkn solvname_long: unknown dielec: 78.4000 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -3.57222571 2.29683119 -5.65678366 1.576 2 -2.51505819 3.42138634 -3.90229592 2.126 3 -2.47628668 5.71508094 -3.70351753 1.576 4 -1.22819826 1.84454606 -1.90968191 1.635 5 0.34452998 3.02553787 -0.17625893 1.635 6 1.37362940 1.28364704 1.48458155 1.635 7 1.06240098 -1.32966070 1.60726823 1.635 8 -0.59556902 -2.28796532 -0.25651560 1.635 9 -1.76099327 -0.71604588 -2.01145121 1.635 10 -1.16035898 -4.97779751 -0.45895816 2.126 11 0.35340791 -6.51171455 0.42871606 1.576 12 -3.12161488 -5.61512461 -1.53842256 1.576 13 2.32065613 -2.91985567 3.60639235 2.096 14 3.11501757 2.39776334 3.45489680 2.126 15 5.39096953 2.33861870 3.03232572 1.576 16 2.16249551 3.30719397 5.35505029 1.576 17 -3.01442773 -1.51014087 -3.40394494 1.172 18 3.01903649 -1.74601080 5.13941177 1.172 19 3.90427296 -3.97300374 2.81789095 1.172 20 1.02121440 -4.30861530 4.38618967 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 61, 0 ) 0 2 ( 64, 0 ) 0 3 ( 64, 0 ) 0 4 ( 17, 0 ) 0 5 ( 48, 0 ) 0 6 ( 18, 0 ) 0 7 ( 18, 0 ) 0 8 ( 16, 0 ) 0 9 ( 35, 0 ) 0 10 ( 62, 0 ) 0 11 ( 55, 0 ) 0 12 ( 62, 0 ) 0 13 ( 73, 0 ) 0 14 ( 54, 0 ) 0 15 ( 63, 0 ) 0 16 ( 63, 0 ) 0 17 ( 55, 0 ) 0 18 ( 23, 0 ) 0 19 ( 32, 0 ) 0 20 ( 32, 0 ) 0 number of -cosmo- surface points = 915 molecular surface = 212.622 angstrom**2 molecular volume = 127.266 angstrom**3 G(cav/disp) = 1.923 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 8.000 1.576 2 7.000 2.126 3 8.000 1.576 4 6.000 1.635 5 6.000 1.635 6 6.000 1.635 7 6.000 1.635 8 6.000 1.635 9 6.000 1.635 10 7.000 2.126 11 8.000 1.576 12 8.000 1.576 13 6.000 2.096 14 7.000 2.126 15 8.000 1.576 16 8.000 1.576 17 1.000 1.172 18 1.000 1.172 19 1.000 1.172 20 1.000 1.172 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 20 No. of electrons : 116 Alpha electrons : 58 Beta electrons : 58 Charge : -1 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 504 number of shells: 200 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 19.0 434 N 0.65 49 17.0 434 C 0.70 49 16.0 434 H 0.35 45 16.0 434 Grid pruning is: on Number of quadrature shells: 964 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters *** iters *** iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 WARNING : Found 6 linear dependencies S eigenvalue threshold: 1.00000E-05 Smallest S eigenvalue : 3.94391E-07 Largest S eigenvalue : 6.54228E-06 !! The overlap matrix has 6 vectors deemed linearly dependent with eigenvalues: 3.94D-07 6.93D-07 8.52D-07 1.56D-06 4.20D-06 6.54D-06 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -877.27371612 Renormalizing density from 115.00 to 116 Non-variational initial energy ------------------------------ Total energy = -890.608350 1-e energy = -3371.420344 2-e energy = 1403.596110 HOMO = -0.038789 LUMO = 0.113047 Time after variat. SCF: 5.7 Time prior to 1st pass: 5.7 Grid integrated density: 115.998291581170 Requested integration accuracy: 0.10E-05 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.83 96832506 Stack Space remaining (MW): 96.84 96844460 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -883.5912857230 -1.96D+03 1.80D+02 1.06D+01 8.3 Grid integrated density: 115.999658852074 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 2 -878.8069944458 4.78D+00 1.03D+01 4.21D+01 11.1 Grid integrated density: 115.999673391963 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 3 -881.2171590707 -2.41D+00 3.45D+00 1.19D+01 13.8 Grid integrated density: 115.999686347580 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 4 -882.0164328733 -7.99D-01 3.16D+00 8.20D+00 16.5 Grid integrated density: 115.999699016175 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 5 -882.3018130014 -2.85D-01 2.32D+00 6.57D+00 19.3 Grid integrated density: 115.999716282276 Requested integration accuracy: 0.10E-05 Resetting Diis d= 0,ls=0.0,diis 6 -882.3212765459 -1.95D-02 1.25D+00 6.55D+00 22.0 Grid integrated density: 115.999729008557 Requested integration accuracy: 0.10E-05 d= 0,ls=0.0,diis 7 -882.4772651488 -1.56D-01 1.98D+02 6.04D+00 24.9 d= 0,ls=0.0,diis 8 -884.1128273836 -1.64D+00 7.26D-03 5.43D+00 27.1 d= 0,ls=0.0,diis 9 -883.2211569298 8.92D-01 9.44D-03 7.45D+00 29.3 d= 0,ls=0.5,diis 10 -882.4288553338 7.92D-01 1.53D-03 1.50D+01 31.6 d= 0,ls=0.5,diis 11 -883.3762344578 -9.47D-01 1.33D-03 9.20D+00 33.8 d= 0,ls=0.5,diis 12 -883.9236097594 -5.47D-01 1.35D-03 5.61D+00 36.1 d= 0,ls=0.5,diis 13 -884.2694664684 -3.46D-01 1.41D-03 3.13D+00 38.3 d= 0,ls=0.5,diis 14 -884.5137683360 -2.44D-01 1.50D-03 1.42D+00 40.5 d= 0,ls=0.5,diis 15 -884.6808696613 -1.67D-01 1.06D-03 3.94D-01 42.7 d= 0,ls=0.5,diis 16 -884.7428336264 -6.20D-02 6.49D-04 9.16D-02 44.9 d= 0,ls=0.5,diis 17 -884.7633658766 -2.05D-02 4.19D-04 2.32D-02 47.1 d= 0,ls=0.5,diis 18 -884.7707275416 -7.36D-03 2.83D-04 8.55D-03 49.3 d= 0,ls=0.5,diis 19 -884.7738334262 -3.11D-03 1.93D-04 3.84D-03 51.6 d= 0,ls=0.5,diis 20 -884.7752012653 -1.37D-03 1.38D-04 2.14D-03 53.9 d= 0,ls=0.5,diis 21 -884.7759154724 -7.14D-04 9.25D-05 1.23D-03 56.1 d= 0,ls=0.5,diis 22 -884.7762980165 -3.83D-04 6.60D-05 6.08D-04 58.3 d= 0,ls=0.5,diis 23 -884.7764970262 -1.99D-04 4.45D-05 3.03D-04 60.5 d= 0,ls=0.5,diis 24 -884.7765949056 -9.79D-05 3.05D-05 1.56D-04 62.7 d= 0,ls=0.5,diis 25 -884.7766463606 -5.15D-05 2.14D-05 7.34D-05 65.0 d= 0,ls=0.5,diis 26 -884.7766721147 -2.58D-05 1.51D-05 3.62D-05 67.2 d= 0,ls=0.5,diis 27 -884.7766853673 -1.33D-05 1.05D-05 1.86D-05 69.4 d= 0,ls=0.5,diis 28 -884.7766918245 -6.46D-06 7.42D-06 1.15D-05 71.6 d= 0,ls=0.5,diis 29 -884.7766954678 -3.64D-06 5.31D-06 6.69D-06 73.9 d= 0,ls=0.5,diis 30 -884.7766974965 -2.03D-06 3.81D-06 3.65D-06 76.1 d= 0,ls=0.5,diis 31 -884.7766986102 -1.11D-06 2.78D-06 1.93D-06 78.4 d= 0,ls=0.5,diis 32 -884.7766992075 -5.97D-07 2.02D-06 1.08D-06 80.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 96.83 96828818 Stack Space remaining (MW): 96.84 96844460 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.5,diis 1 -884.8548394815 -7.81D-02 1.60D-03 1.62D-02 85.4 d= 0,ls=0.5,diis 2 -884.8591990269 -4.36D-03 8.53D-04 4.92D-03 87.8 d= 0,ls=0.5,diis 3 -884.8604056774 -1.21D-03 4.99D-04 1.31D-03 90.3 d= 0,ls=0.5,diis 4 -884.8608410931 -4.35D-04 2.80D-04 4.75D-04 92.7 d= 0,ls=0.5,diis 5 -884.8610351195 -1.94D-04 1.61D-04 1.62D-04 95.2 d= 0,ls=0.5,diis 6 -884.8611208327 -8.57D-05 8.97D-05 7.04D-05 97.7 d= 0,ls=0.5,diis 7 -884.8611611380 -4.03D-05 4.97D-05 3.48D-05 100.1 d= 0,ls=0.5,diis 8 -884.8611810773 -1.99D-05 2.90D-05 1.67D-05 102.5 d= 0,ls=0.5,diis 9 -884.8611909211 -9.84D-06 1.72D-05 1.02D-05 105.0 d= 0,ls=0.5,diis 10 -884.8611961853 -5.26D-06 1.09D-05 6.17D-06 107.4 d= 0,ls=0.5,diis 11 -884.8611991203 -2.93D-06 7.08D-06 3.64D-06 109.8 d= 0,ls=0.5,diis 12 -884.8612008346 -1.71D-06 4.70D-06 1.68D-06 112.2 d= 0,ls=0.5,diis 13 -884.8612017134 -8.79D-07 3.13D-06 1.13D-06 114.7 Total DFT energy = -884.861202216907 One electron energy = -3377.559999770617 Coulomb energy = 1512.589463112522 Exchange-Corr. energy = -111.783486047901 Nuclear repulsion energy = 1077.215883304166 COSMO energy = 14.676937184924 Numeric. integr. density = 116.000003642359 Total iterative time = 111.4s COSMO solvation results ----------------------- gas phase energy = -884.776699524008 sol phase energy = -884.861202216907 (electrostatic) solvation energy = 0.084502692899 ( 53.03 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.919423D+01 MO Center= 1.1D+00, 1.7D+00, 2.8D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 436 0.552632 16 O s 437 0.463222 16 O s 449 -0.047480 16 O s 445 0.044223 16 O s Vector 2 Occ=2.000000D+00 E=-1.919379D+01 MO Center= 2.9D+00, 1.2D+00, 1.6D+00, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 407 0.552631 15 O s 408 0.463229 15 O s 420 -0.047536 15 O s 416 0.043675 15 O s Vector 3 Occ=2.000000D+00 E=-1.918672D+01 MO Center= 1.9D-01, -3.4D+00, 2.3D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 291 0.552670 11 O s 292 0.463199 11 O s 304 -0.055925 11 O s 300 0.045638 11 O s 275 0.036696 10 N s Vector 4 Occ=2.000000D+00 E=-1.918594D+01 MO Center= -1.7D+00, -3.0D+00, -8.1D-01, r^2= 1.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 320 0.552664 12 O s 321 0.463236 12 O s 333 -0.053783 12 O s 329 0.044044 12 O s 275 0.037644 10 N s Vector 5 Occ=2.000000D+00 E=-1.918449D+01 MO Center= -1.3D+00, 3.0D+00, -2.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 0.552690 3 O s 60 0.463254 3 O s 72 -0.056406 3 O s 68 0.044164 3 O s 43 0.040882 2 N s 45 0.028251 2 N py Vector 6 Occ=2.000000D+00 E=-1.917944D+01 MO Center= -1.9D+00, 1.2D+00, -3.0D+00, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.552696 1 O s 2 0.463251 1 O s 14 -0.055168 1 O s 10 0.044688 1 O s 43 0.038550 2 N s Vector 7 Occ=2.000000D+00 E=-1.458026D+01 MO Center= -6.1D-01, -2.6D+00, -2.4D-01, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 262 0.559279 10 N s 263 0.457651 10 N s 271 0.051073 10 N s Vector 8 Occ=2.000000D+00 E=-1.457327D+01 MO Center= 1.6D+00, 1.3D+00, 1.8D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 378 0.559266 14 N s 379 0.457603 14 N s 387 0.053775 14 N s Vector 9 Occ=2.000000D+00 E=-1.456836D+01 MO Center= -1.3D+00, 1.8D+00, -2.1D+00, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 0.559265 2 N s 31 0.457692 2 N s 39 0.050938 2 N s 362 -0.032256 13 C s Vector 10 Occ=2.000000D+00 E=-1.025617D+01 MO Center= -3.1D-01, -1.2D+00, -1.4D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 204 0.565165 8 C s 205 0.452450 8 C s 213 0.063456 8 C s 209 0.031628 8 C s 275 -0.030964 10 N s 230 -0.025879 8 C dyy Vector 11 Occ=2.000000D+00 E=-1.024258D+01 MO Center= 7.1D-01, 5.5D-01, 7.9D-01, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 0.538454 6 C s 147 0.431100 6 C s 175 0.171861 7 C s 176 0.137739 7 C s 155 0.075259 6 C s 391 -0.033620 14 N s 151 0.027245 6 C s Vector 12 Occ=2.000000D+00 E=-1.024160D+01 MO Center= 5.8D-01, -5.8D-01, 8.4D-01, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 175 0.538405 7 C s 176 0.431079 7 C s 146 -0.172012 6 C s 147 -0.137622 6 C s 184 0.042518 7 C s 180 0.037392 7 C s Vector 13 Occ=2.000000D+00 E=-1.024066D+01 MO Center= -6.5D-01, 9.8D-01, -1.0D+00, r^2= 2.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.565181 4 C s 89 0.452567 4 C s 97 0.076077 4 C s 43 -0.034704 2 N s 93 0.029894 4 C s Vector 14 Occ=2.000000D+00 E=-1.021837D+01 MO Center= -9.3D-01, -3.8D-01, -1.1D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 233 0.565098 9 C s 234 0.452600 9 C s 238 0.042930 9 C s 242 0.034165 9 C s Vector 15 Occ=2.000000D+00 E=-1.018553D+01 MO Center= 1.2D+00, -1.5D+00, 1.9D+00, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 349 0.565215 13 C s 350 0.452774 13 C s 358 0.068076 13 C s 362 0.054100 13 C s 184 -0.033177 7 C s 354 0.032954 13 C s 155 0.027106 6 C s 101 -0.026949 4 C s Vector 16 Occ=2.000000D+00 E=-1.016726D+01 MO Center= 1.8D-01, 1.6D+00, -9.3D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 117 0.565191 5 C s 118 0.452896 5 C s 122 0.044653 5 C s 126 0.030300 5 C s Vector 17 Occ=2.000000D+00 E=-1.258235D+00 MO Center= 1.8D+00, 1.4D+00, 2.0D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 383 0.385893 14 N s 441 0.272962 16 O s 412 0.270689 15 O s 387 0.162039 14 N s 445 0.161483 16 O s 416 0.156526 15 O s 379 -0.138194 14 N s 391 0.121235 14 N s 162 -0.105609 6 C pz 160 -0.095660 6 C px Vector 18 Occ=2.000000D+00 E=-1.254169D+00 MO Center= -6.7D-01, -2.9D+00, -2.7D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.390275 10 N s 325 0.267477 12 O s 296 0.266121 11 O s 271 0.160081 10 N s 300 0.157206 11 O s 329 0.156960 12 O s 263 -0.139396 10 N s 275 0.096402 10 N s 262 -0.092325 10 N s 292 -0.091317 11 O s Vector 19 Occ=2.000000D+00 E=-1.248595D+00 MO Center= -1.5D+00, 2.0D+00, -2.3D+00, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.388326 2 N s 64 0.284452 3 O s 6 0.256191 1 O s 68 0.166470 3 O s 10 0.148957 1 O s 39 0.147162 2 N s 31 -0.138125 2 N s 362 -0.112823 13 C s 60 -0.097498 3 O s 66 -0.094565 3 O py Vector 20 Occ=2.000000D+00 E=-1.086235D+00 MO Center= 1.9D+00, 1.4D+00, 2.1D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 0.362940 15 O s 441 -0.361177 16 O s 416 0.244849 15 O s 445 -0.243785 16 O s 384 0.163742 14 N px 408 -0.123028 15 O s 437 0.122412 16 O s 386 -0.118099 14 N pz 380 0.116166 14 N px 413 -0.085519 15 O px Vector 21 Occ=2.000000D+00 E=-1.079037D+00 MO Center= -6.8D-01, -3.0D+00, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 296 0.358808 11 O s 325 -0.356775 12 O s 300 0.261084 11 O s 329 -0.257275 12 O s 268 0.176519 10 N px 264 0.124083 10 N px 292 -0.122639 11 O s 321 0.121794 12 O s 270 0.100421 10 N pz 291 -0.079435 11 O s Vector 22 Occ=2.000000D+00 E=-1.075037D+00 MO Center= -1.5D+00, 2.0D+00, -2.3D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.367947 1 O s 64 -0.347918 3 O s 10 0.268329 1 O s 68 -0.253193 3 O s 37 -0.174588 2 N py 2 -0.125917 1 O s 33 -0.123031 2 N py 60 0.118860 3 O s 38 -0.098387 2 N pz 1 -0.081564 1 O s Vector 23 Occ=2.000000D+00 E=-9.162893D-01 MO Center= -4.4D-02, -2.5D-01, 5.3D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 0.248355 8 C s 180 0.220896 7 C s 151 0.201318 6 C s 238 0.191623 9 C s 93 0.179194 4 C s 122 0.130709 5 C s 205 -0.091980 8 C s 275 -0.082582 10 N s 176 -0.081753 7 C s 184 0.079980 7 C s Vector 24 Occ=2.000000D+00 E=-8.393891D-01 MO Center= 1.7D-01, -5.0D-01, 3.2D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.246358 6 C s 209 -0.244395 8 C s 391 -0.209148 14 N s 275 0.150210 10 N s 269 -0.143768 10 N py 267 -0.142880 10 N s 122 0.136619 5 C s 325 0.125891 12 O s 296 0.112436 11 O s 383 0.112014 14 N s Vector 25 Occ=2.000000D+00 E=-8.379598D-01 MO Center= -3.3D-01, 5.0D-01, -5.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.296134 4 C s 180 -0.186383 7 C s 238 0.156693 9 C s 43 -0.153695 2 N s 391 0.144472 14 N s 35 0.125315 2 N s 354 -0.121883 13 C s 6 -0.116258 1 O s 89 -0.111300 4 C s 97 0.111052 4 C s Vector 26 Occ=2.000000D+00 E=-7.627743D-01 MO Center= 7.2D-01, -6.0D-01, 1.1D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 0.291462 13 C s 180 0.209155 7 C s 362 0.195030 13 C s 358 0.143471 13 C s 383 -0.139080 14 N s 151 -0.117098 6 C s 267 -0.115571 10 N s 101 -0.113284 4 C s 350 -0.110910 13 C s 122 -0.096513 5 C s Vector 27 Occ=2.000000D+00 E=-7.345448D-01 MO Center= -4.2D-01, 7.5D-02, -5.5D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.219964 2 N s 267 0.188995 10 N s 238 -0.170974 9 C s 64 -0.143859 3 O s 383 0.133411 14 N s 6 -0.132318 1 O s 68 -0.132446 3 O s 10 -0.128901 1 O s 39 0.126957 2 N s 296 -0.126637 11 O s Vector 28 Occ=2.000000D+00 E=-7.043982D-01 MO Center= 1.2D-01, 3.3D-01, 8.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 238 -0.274537 9 C s 122 0.252753 5 C s 383 -0.196223 14 N s 387 -0.140907 14 N s 412 0.129001 15 O s 416 0.129185 15 O s 441 0.126069 16 O s 445 0.123928 16 O s 242 -0.121636 9 C s 267 0.111583 10 N s Vector 29 Occ=2.000000D+00 E=-6.724497D-01 MO Center= 2.3D-01, -3.0D-01, 3.8D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 354 0.270607 13 C s 180 -0.202675 7 C s 35 -0.184650 2 N s 122 0.174209 5 C s 6 0.120022 1 O s 10 0.119897 1 O s 68 0.115733 3 O s 64 0.114719 3 O s 153 0.101778 6 C py 209 -0.099779 8 C s Vector 30 Occ=2.000000D+00 E=-6.146864D-01 MO Center= 3.9D-01, -6.0D-01, 6.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 267 0.188094 10 N s 329 -0.183157 12 O s 325 -0.173245 12 O s 383 -0.168983 14 N s 300 -0.157656 11 O s 441 0.153141 16 O s 445 0.152825 16 O s 391 -0.149633 14 N s 209 -0.145841 8 C s 412 0.145651 15 O s Vector 31 Occ=2.000000D+00 E=-6.081916D-01 MO Center= 2.7D-01, 4.9D-01, 1.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 0.161388 15 O s 35 0.156819 2 N s 383 -0.156513 14 N s 445 0.157161 16 O s 412 0.152654 15 O s 441 0.149278 16 O s 68 -0.143527 3 O s 362 -0.142946 13 C s 300 0.141335 11 O s 10 -0.138482 1 O s Vector 32 Occ=2.000000D+00 E=-5.903914D-01 MO Center= -7.6D-01, 3.7D-01, -9.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.278716 13 C s 101 -0.223985 4 C s 68 0.177749 3 O s 10 0.172739 1 O s 64 0.164930 3 O s 6 0.157889 1 O s 191 -0.156111 7 C pz 329 0.148116 12 O s 35 -0.146603 2 N s 325 0.134040 12 O s Vector 33 Occ=2.000000D+00 E=-5.716217D-01 MO Center= 6.6D-01, -8.7D-02, 7.9D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 385 0.171348 14 N py 386 -0.137203 14 N pz 270 0.134887 10 N pz 162 0.123342 6 C pz 389 0.119984 14 N py 381 0.113444 14 N py 300 -0.111095 11 O s 443 0.108924 16 O py 391 -0.101411 14 N s 296 -0.098857 11 O s Vector 34 Occ=2.000000D+00 E=-5.593236D-01 MO Center= -1.9D-01, -1.7D+00, 9.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 270 0.234640 10 N pz 362 0.205601 13 C s 266 0.153726 10 N pz 299 0.152499 11 O pz 268 -0.148682 10 N px 274 0.148488 10 N pz 101 -0.131339 4 C s 385 -0.129229 14 N py 328 0.127222 12 O pz 303 0.116585 11 O pz Vector 35 Occ=2.000000D+00 E=-5.516898D-01 MO Center= -1.2D+00, 1.4D+00, -1.8D+00, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.274569 2 N px 32 0.179851 2 N px 40 0.167713 2 N px 65 0.157900 3 O px 38 -0.136996 2 N pz 7 0.129251 1 O px 69 0.119436 3 O px 9 -0.105854 1 O pz 61 0.106293 3 O px 11 0.098173 1 O px Vector 36 Occ=2.000000D+00 E=-5.491727D-01 MO Center= 5.4D-01, -6.6D-02, 7.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 0.183356 16 O s 416 -0.175863 15 O s 329 0.162526 12 O s 444 0.160984 16 O pz 413 -0.155891 15 O px 441 0.150331 16 O s 412 -0.138897 15 O s 384 0.137943 14 N px 268 0.135582 10 N px 325 0.133796 12 O s Vector 37 Occ=2.000000D+00 E=-5.489336D-01 MO Center= 5.5D-01, -1.9D-02, 6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 0.178692 15 O s 413 0.167713 15 O px 445 -0.162960 16 O s 384 -0.152771 14 N px 329 0.151193 12 O s 412 0.149269 15 O s 268 0.142372 10 N px 300 -0.129020 11 O s 441 -0.129660 16 O s 325 0.126315 12 O s Vector 38 Occ=2.000000D+00 E=-5.427639D-01 MO Center= -1.0D+00, 1.1D+00, -1.6D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.212278 1 O s 68 -0.210454 3 O s 66 -0.186197 3 O py 37 0.178831 2 N py 6 0.173159 1 O s 64 -0.168633 3 O s 9 -0.143308 1 O pz 62 -0.131573 3 O py 70 -0.125994 3 O py 33 0.117652 2 N py Vector 39 Occ=2.000000D+00 E=-5.273788D-01 MO Center= -9.3D-02, -1.1D-03, -6.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 209 -0.150015 8 C s 151 0.143763 6 C s 466 0.138288 17 H s 385 0.124890 14 N py 391 0.109627 14 N s 182 0.101358 7 C py 241 -0.098009 9 C pz 270 0.097170 10 N pz 326 -0.091617 12 O px 465 0.090166 17 H s Vector 40 Occ=2.000000D+00 E=-5.104464D-01 MO Center= -3.9D-01, -1.4D-01, -4.8D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.181562 4 C s 240 0.180258 9 C py 362 -0.135548 13 C s 236 0.130194 9 C py 95 -0.128312 4 C py 209 -0.126973 8 C s 37 0.125669 2 N py 297 0.109429 11 O px 269 0.104424 10 N py 358 -0.101671 13 C s Vector 41 Occ=2.000000D+00 E=-4.807731D-01 MO Center= 2.4D-01, 1.3D-01, 3.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 153 0.147481 6 C py 182 -0.132395 7 C py 241 -0.113132 9 C pz 125 0.109961 5 C pz 385 -0.109239 14 N py 212 0.107859 8 C pz 149 0.103435 6 C py 157 0.097555 6 C py 210 0.095386 8 C px 178 -0.093772 7 C py Vector 42 Occ=2.000000D+00 E=-4.695505D-01 MO Center= -6.1D-02, -3.1D-01, -1.9D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.136457 6 C s 122 0.135379 5 C s 240 -0.135207 9 C py 95 0.129549 4 C py 180 0.129076 7 C s 357 -0.112120 13 C pz 182 -0.111016 7 C py 466 0.104470 17 H s 391 -0.103093 14 N s 236 -0.096888 9 C py Vector 43 Occ=2.000000D+00 E=-4.420894D-01 MO Center= 9.7D-01, -1.3D+00, 1.3D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 355 0.180993 13 C px 486 0.173966 19 H s 357 -0.147752 13 C pz 351 0.128825 13 C px 485 0.127698 19 H s 181 0.124289 7 C px 359 0.119826 13 C px 496 -0.119357 20 H s 353 -0.105729 13 C pz 361 -0.099915 13 C pz Vector 44 Occ=2.000000D+00 E=-4.157464D-01 MO Center= 6.0D-01, -9.4D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 356 0.225517 13 C py 352 0.161126 13 C py 496 -0.155033 20 H s 360 0.144333 13 C py 153 0.128177 6 C py 182 -0.124043 7 C py 362 0.123256 13 C s 495 -0.114374 20 H s 476 0.104837 18 H s 183 0.096575 7 C pz Vector 45 Occ=2.000000D+00 E=-4.038784D-01 MO Center= 6.1D-01, -9.7D-01, 1.1D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 476 0.186243 18 H s 357 0.156381 13 C pz 355 0.145012 13 C px 475 0.136066 18 H s 183 -0.132562 7 C pz 212 0.125245 8 C pz 241 -0.113575 9 C pz 353 0.111013 13 C pz 351 0.103741 13 C px 362 -0.103192 13 C s Vector 46 Occ=2.000000D+00 E=-3.903265D-01 MO Center= 2.4D-01, -3.0D-01, 2.9D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 486 -0.130852 19 H s 94 0.120350 4 C px 239 0.117415 9 C px 355 -0.114522 13 C px 152 0.102026 6 C px 210 0.102434 8 C px 241 -0.093625 9 C pz 96 -0.092075 4 C pz 485 -0.091827 19 H s 212 -0.088989 8 C pz Vector 47 Occ=2.000000D+00 E=-3.509846D-01 MO Center= -1.4D-01, -5.6D-01, -7.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 0.212037 12 O py 331 0.195418 12 O py 298 0.161631 11 O py 323 0.149213 12 O py 415 -0.149208 15 O pz 302 0.144573 11 O py 419 -0.140222 15 O pz 67 0.114418 3 O pz 294 0.114812 11 O py 71 0.106590 3 O pz Vector 48 Occ=2.000000D+00 E=-3.499647D-01 MO Center= 1.9D+00, 1.4D+00, 2.1D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 414 0.289878 15 O py 418 0.266036 15 O py 443 -0.263548 16 O py 447 -0.242190 16 O py 410 0.199537 15 O py 439 -0.180982 16 O py 444 0.160038 16 O pz 162 0.153618 6 C pz 448 0.143329 16 O pz 415 -0.114799 15 O pz Vector 49 Occ=2.000000D+00 E=-3.442279D-01 MO Center= 3.8D-01, 5.6D-01, 6.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 442 0.243560 16 O px 446 0.220318 16 O px 438 0.169722 16 O px 415 -0.146016 15 O pz 299 -0.140385 11 O pz 419 -0.131811 15 O pz 303 -0.126897 11 O pz 7 -0.121957 1 O px 11 -0.113198 1 O px 65 0.111825 3 O px Vector 50 Occ=2.000000D+00 E=-3.430280D-01 MO Center= -4.4D-01, -2.3D+00, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 328 0.268844 12 O pz 332 0.246922 12 O pz 299 -0.221121 11 O pz 303 -0.204663 11 O pz 324 0.185264 12 O pz 297 0.156079 11 O px 295 -0.151767 11 O pz 301 0.141669 11 O px 275 -0.137794 10 N s 326 -0.125424 12 O px Vector 51 Occ=2.000000D+00 E=-3.406487D-01 MO Center= -1.1D+00, 1.8D+00, -1.7D+00, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 -0.246447 3 O px 7 0.229279 1 O px 69 -0.225420 3 O px 11 0.211619 1 O px 9 -0.183977 1 O pz 362 -0.172034 13 C s 61 -0.169571 3 O px 13 -0.167350 1 O pz 3 0.157257 1 O px 101 0.132106 4 C s Vector 52 Occ=2.000000D+00 E=-3.392255D-01 MO Center= 1.0D-01, -7.6D-01, -4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 0.199421 12 O py 331 0.184986 12 O py 415 0.177862 15 O pz 298 0.172616 11 O py 419 0.169595 15 O pz 302 0.155815 11 O py 362 -0.142794 13 C s 323 0.140524 12 O py 8 0.124510 1 O py 411 0.124224 15 O pz Vector 53 Occ=2.000000D+00 E=-3.320884D-01 MO Center= -3.8D-01, 1.2D+00, -4.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.210513 3 O pz 71 0.199931 3 O pz 63 0.147558 3 O pz 442 0.144143 16 O px 446 0.140861 16 O px 65 0.116456 3 O px 69 0.110098 3 O px 327 -0.110551 12 O py 331 -0.106447 12 O py 438 0.100667 16 O px Vector 54 Occ=2.000000D+00 E=-3.226916D-01 MO Center= -3.9D-01, -1.7D+00, -3.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 327 0.216519 12 O py 331 0.210153 12 O py 297 -0.182014 11 O px 302 -0.173613 11 O py 298 -0.166842 11 O py 301 -0.160849 11 O px 323 0.149077 12 O py 8 -0.132318 1 O py 12 -0.128225 1 O py 293 -0.128463 11 O px Vector 55 Occ=2.000000D+00 E=-3.203485D-01 MO Center= -1.2D+00, 1.4D+00, -1.9D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.285147 1 O py 12 0.261508 1 O py 67 0.245196 3 O pz 71 0.230049 3 O pz 4 0.199007 1 O py 63 0.169987 3 O pz 65 0.152414 3 O px 69 0.142696 3 O px 61 0.105386 3 O px 302 -0.101878 11 O py Vector 56 Occ=2.000000D+00 E=-2.837007D-01 MO Center= -2.3D-01, -7.3D-02, -3.0D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.177102 4 C px 210 -0.157909 8 C px 98 0.152967 4 C px 96 -0.144477 4 C pz 181 -0.135659 7 C px 212 0.125554 8 C pz 214 -0.124068 8 C px 90 0.115490 4 C px 100 -0.110815 4 C pz 123 0.110655 5 C px Vector 57 Occ=2.000000D+00 E=-2.786412D-01 MO Center= 3.4D-01, 2.6D-01, 3.9D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 152 0.192127 6 C px 156 0.152335 6 C px 154 -0.149835 6 C pz 239 -0.144294 9 C px 442 -0.132168 16 O px 415 0.130890 15 O pz 419 0.126463 15 O pz 446 -0.125938 16 O px 148 0.124700 6 C px 241 0.120078 9 C pz Vector 58 Occ=2.000000D+00 E=-2.345143D-01 MO Center= 2.2D-01, 1.8D+00, -7.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 128 0.371295 5 C py 124 0.300334 5 C py 120 0.213886 5 C py 122 0.212189 5 C s 126 0.208049 5 C s 97 0.124123 4 C s 391 0.112518 14 N s 242 -0.106059 9 C s 157 -0.102190 6 C py 213 0.092183 8 C s Vector 59 Occ=0.000000D+00 E=-1.154437D-01 MO Center= -5.4D-01, -2.2D+00, -2.5D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.334314 13 C s 274 0.326821 10 N pz 270 0.275864 10 N pz 303 -0.222892 11 O pz 332 -0.217575 12 O pz 101 0.212786 4 C s 299 -0.198542 11 O pz 328 -0.191910 12 O pz 266 0.184112 10 N pz 189 0.169587 7 C px Vector 60 Occ=0.000000D+00 E=-1.080013D-01 MO Center= -1.1D+00, 1.5D+00, -1.6D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.312229 2 N px 36 0.265085 2 N px 69 -0.212572 3 O px 11 -0.206348 1 O px 42 -0.189086 2 N pz 65 -0.187669 3 O px 7 -0.182113 1 O px 32 0.176870 2 N px 38 -0.163769 2 N pz 73 -0.138501 3 O px Vector 61 Occ=0.000000D+00 E=-1.011620D-01 MO Center= 1.8D+00, 1.4D+00, 1.9D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 0.615343 13 C s 101 -0.403634 4 C s 389 0.387616 14 N py 188 -0.350783 7 C s 385 0.326208 14 N py 162 -0.275580 6 C pz 447 -0.259705 16 O py 418 -0.251776 15 O py 478 0.250880 18 H s 190 0.230463 7 C py Vector 62 Occ=0.000000D+00 E=-2.533954D-02 MO Center= -1.1D-01, 3.1D-01, -2.0D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -0.387405 13 C s 160 0.379326 6 C px 191 0.310294 7 C pz 156 0.272046 6 C px 249 -0.262945 9 C pz 133 0.243687 5 C pz 243 0.239827 9 C px 101 0.235285 4 C s 158 -0.234762 6 C pz 162 -0.232069 6 C pz Vector 63 Occ=0.000000D+00 E=-1.081795D-02 MO Center= -1.1D-01, -3.6D-01, -2.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 0.778427 19 H s 362 -0.660452 13 C s 468 0.553303 17 H s 249 0.408517 9 C pz 218 0.403015 8 C px 220 -0.357898 8 C pz 189 -0.349348 7 C px 498 -0.328712 20 H s 102 -0.317536 4 C px 131 0.312155 5 C px Vector 64 Occ=0.000000D+00 E=-3.456635D-03 MO Center= 2.4D-01, -1.3D+00, 8.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 5.756729 13 C s 101 -2.380400 4 C s 468 -2.254101 17 H s 391 2.234909 14 N s 162 -1.904113 6 C pz 249 -1.621686 9 C pz 43 1.587128 2 N s 188 -1.548114 7 C s 160 -1.381420 6 C px 247 -1.296196 9 C px Vector 65 Occ=0.000000D+00 E= 1.034908D-02 MO Center= -3.8D-01, -8.1D-01, -3.8D-01, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.463952 13 C s 101 -4.323630 4 C s 468 3.746956 17 H s 188 -3.527532 7 C s 104 -2.451879 4 C pz 190 2.232000 7 C py 249 2.185587 9 C pz 247 2.141808 9 C px 102 -1.837015 4 C px 162 -1.579615 6 C pz Vector 66 Occ=0.000000D+00 E= 2.403353D-02 MO Center= 5.9D-01, 4.2D-01, 1.1D+00, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.253684 8 C py 362 3.259842 13 C s 160 3.218999 6 C px 391 -3.094056 14 N s 162 3.042582 6 C pz 161 2.942318 6 C py 101 -2.437164 4 C s 478 2.303179 18 H s 191 -2.162610 7 C pz 189 -1.955840 7 C px Vector 67 Occ=0.000000D+00 E= 3.481080D-02 MO Center= 1.5D+00, -1.8D+00, 1.3D+00, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 488 4.215230 19 H s 478 -2.950751 18 H s 498 -2.706243 20 H s 365 2.123524 13 C pz 275 -1.737719 10 N s 191 -1.460378 7 C pz 333 1.426212 12 O s 217 1.160174 8 C s 159 1.145182 6 C s 276 1.123037 10 N px Vector 68 Occ=0.000000D+00 E= 3.975091D-02 MO Center= -5.1D-01, -5.7D-01, 1.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 6.653529 13 C s 43 -4.579942 2 N s 391 -4.107463 14 N s 275 -3.454886 10 N s 159 3.335675 6 C s 104 -3.116440 4 C pz 468 -2.927747 17 H s 101 -2.586157 4 C s 217 2.482663 8 C s 102 -2.316658 4 C px Vector 69 Occ=0.000000D+00 E= 4.340972D-02 MO Center= 1.6D-01, 2.4D-02, 2.2D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 5.772664 13 C s 101 -3.774191 4 C s 162 3.732544 6 C pz 391 -3.389442 14 N s 103 -3.266037 4 C py 160 3.196672 6 C px 161 3.073633 6 C py 219 -3.050586 8 C py 275 -3.043143 10 N s 133 -2.855451 5 C pz Vector 70 Occ=0.000000D+00 E= 4.734542D-02 MO Center= 2.4D-01, -3.9D-02, 8.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 478 3.948870 18 H s 275 -2.545922 10 N s 498 -2.500450 20 H s 468 2.339591 17 H s 43 -2.035569 2 N s 391 -2.028137 14 N s 72 1.727550 3 O s 191 1.590771 7 C pz 304 1.528412 11 O s 132 -1.495929 5 C py Vector 71 Occ=0.000000D+00 E= 6.102643D-02 MO Center= 7.8D-02, 6.0D-01, -4.2D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 2.314289 13 C s 488 2.164226 19 H s 101 -1.938708 4 C s 131 -1.848374 5 C px 190 1.531329 7 C py 188 -1.450394 7 C s 498 -1.397412 20 H s 189 -1.387743 7 C px 248 1.305382 9 C py 247 -1.280856 9 C px Vector 72 Occ=0.000000D+00 E= 6.955159D-02 MO Center= 6.2D-01, -8.0D-01, -1.2D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 6.815804 6 C pz 160 6.232032 6 C px 219 5.982061 8 C py 391 -5.550055 14 N s 161 4.818453 6 C py 478 -4.828052 18 H s 275 3.546230 10 N s 190 -3.476026 7 C py 104 3.321421 4 C pz 498 3.255205 20 H s Vector 73 Occ=0.000000D+00 E= 7.846453D-02 MO Center= 4.3D-01, 1.2D-01, 8.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 12.665418 13 C s 101 -6.887554 4 C s 188 -5.563736 7 C s 391 4.022019 14 N s 191 -3.484493 7 C pz 189 -3.432747 7 C px 162 -3.318215 6 C pz 365 -3.280425 13 C pz 190 2.981319 7 C py 159 2.612100 6 C s Vector 74 Occ=0.000000D+00 E= 8.075026D-02 MO Center= -9.0D-02, -2.6D-01, 5.2D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 18.931304 13 C s 101 -12.644791 4 C s 188 -9.881712 7 C s 191 -6.559984 7 C pz 161 6.060083 6 C py 43 6.001964 2 N s 133 -5.364283 5 C pz 190 4.698712 7 C py 131 -4.140379 5 C px 365 -3.760442 13 C pz Vector 75 Occ=0.000000D+00 E= 8.821591D-02 MO Center= 1.7D-01, 6.0D-01, 4.7D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 16.688628 13 C s 101 -10.987138 4 C s 188 -8.278028 7 C s 43 7.105247 2 N s 190 5.411261 7 C py 191 -4.625333 7 C pz 103 -4.260700 4 C py 162 -3.955273 6 C pz 160 -3.897576 6 C px 72 -3.713762 3 O s Vector 76 Occ=0.000000D+00 E= 9.934339D-02 MO Center= 3.8D-01, -7.6D-02, 2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.797977 13 C s 391 6.684110 14 N s 219 -6.175552 8 C py 275 -5.618485 10 N s 43 5.399916 2 N s 101 -5.087458 4 C s 188 -4.307592 7 C s 190 4.027097 7 C py 103 -3.962214 4 C py 162 -3.806116 6 C pz Vector 77 Occ=0.000000D+00 E= 1.027159D-01 MO Center= -6.0D-01, -7.5D-01, -5.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 9.380128 14 N s 275 -8.679902 10 N s 162 -7.903314 6 C pz 161 -6.387388 6 C py 160 -6.279269 6 C px 219 -6.171327 8 C py 333 4.459818 12 O s 101 4.057056 4 C s 133 3.908056 5 C pz 468 -3.671823 17 H s Vector 78 Occ=0.000000D+00 E= 1.066686D-01 MO Center= -9.7D-02, 3.4D-01, 1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 8.636376 14 N s 160 -7.663514 6 C px 219 -5.313046 8 C py 162 -5.025845 6 C pz 218 -4.086160 8 C px 189 3.932152 7 C px 161 -3.871885 6 C py 131 3.803757 5 C px 498 -3.527516 20 H s 275 -3.490963 10 N s Vector 79 Occ=0.000000D+00 E= 1.130020D-01 MO Center= 6.7D-02, -4.5D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.954776 13 C s 101 -6.104018 4 C s 188 -4.584121 7 C s 275 3.031613 10 N s 190 2.953196 7 C py 365 -2.848399 13 C pz 133 -2.773683 5 C pz 363 -2.676796 13 C px 498 -2.660992 20 H s 478 2.598028 18 H s Vector 80 Occ=0.000000D+00 E= 1.153488D-01 MO Center= -4.5D-01, -5.8D-01, 4.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.679110 2 N s 468 -4.582785 17 H s 275 4.103445 10 N s 249 -4.080416 9 C pz 162 3.997701 6 C pz 104 3.277613 4 C pz 304 -3.257683 11 O s 248 -3.175116 9 C py 498 -3.171400 20 H s 219 3.068192 8 C py Vector 81 Occ=0.000000D+00 E= 1.170537D-01 MO Center= 5.6D-01, -2.6D-01, 2.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.993684 13 C s 488 -4.706350 19 H s 162 -4.304876 6 C pz 449 -4.264423 16 O s 247 -3.918458 9 C px 101 -3.644267 4 C s 365 -3.382910 13 C pz 189 -3.077391 7 C px 392 -3.085565 14 N px 420 2.957728 15 O s Vector 82 Occ=0.000000D+00 E= 1.203086D-01 MO Center= -6.5D-02, 3.8D-01, 1.4D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 7.290933 13 C s 101 -4.666635 4 C s 162 -4.684553 6 C pz 72 4.376115 3 O s 275 3.818380 10 N s 391 -3.684167 14 N s 188 -3.625592 7 C s 449 3.522007 16 O s 45 -3.302387 2 N py 304 -3.090707 11 O s Vector 83 Occ=0.000000D+00 E= 1.208718D-01 MO Center= 2.8D-01, 8.7D-02, 2.1D-01, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.038653 13 C s 101 -16.383450 4 C s 188 -12.748066 7 C s 190 10.916778 7 C py 191 -8.287452 7 C pz 365 -7.085320 13 C pz 133 -6.282212 5 C pz 159 5.638144 6 C s 189 -5.529943 7 C px 131 -5.489500 5 C px Vector 84 Occ=0.000000D+00 E= 1.270956D-01 MO Center= 7.3D-01, -1.3D-01, 6.8D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 34.260300 13 C s 101 -18.504135 4 C s 188 -14.089851 7 C s 191 -8.032066 7 C pz 190 7.778921 7 C py 43 -7.516056 2 N s 162 -7.325904 6 C pz 161 6.562905 6 C py 102 -6.461439 4 C px 104 -5.972055 4 C pz Vector 85 Occ=0.000000D+00 E= 1.297998D-01 MO Center= 6.1D-01, -5.3D-01, 8.8D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 14.725226 13 C s 43 -6.389703 2 N s 104 -6.322805 4 C pz 391 6.220209 14 N s 160 -5.407628 6 C px 420 -5.298831 15 O s 249 4.847491 9 C pz 220 -4.738857 8 C pz 162 -4.648637 6 C pz 101 -4.064749 4 C s Vector 86 Occ=0.000000D+00 E= 1.432920D-01 MO Center= -2.0D-01, -3.5D-01, -1.4D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 -9.670129 14 N s 160 9.048660 6 C px 162 7.914981 6 C pz 468 6.760365 17 H s 275 -5.809019 10 N s 133 -5.095609 5 C pz 104 4.804167 4 C pz 131 -4.652800 5 C px 364 -3.999054 13 C py 43 3.922689 2 N s Vector 87 Occ=0.000000D+00 E= 1.498375D-01 MO Center= 3.3D-01, -2.8D-01, 8.6D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 478 7.523568 18 H s 275 5.484093 10 N s 362 -5.351809 13 C s 333 -4.568924 12 O s 364 -4.518490 13 C py 161 -4.448476 6 C py 191 4.221654 7 C pz 14 -4.007953 1 O s 101 3.572620 4 C s 43 3.522520 2 N s Vector 88 Occ=0.000000D+00 E= 1.529015D-01 MO Center= 5.5D-01, -2.3D-01, 5.3D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 9.712656 7 C pz 362 -7.303126 13 C s 101 7.201664 4 C s 160 -6.430216 6 C px 131 6.374024 5 C px 133 6.358574 5 C pz 43 -6.292621 2 N s 162 -6.265704 6 C pz 249 6.216883 9 C pz 220 -6.140460 8 C pz Vector 89 Occ=0.000000D+00 E= 1.542843D-01 MO Center= 1.1D-01, 2.8D-01, 3.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 12.398738 13 C s 133 -12.001045 5 C pz 162 11.822778 6 C pz 101 -11.095982 4 C s 191 -9.569528 7 C pz 161 9.157199 6 C py 160 8.711036 6 C px 131 -7.442290 5 C px 189 -7.476366 7 C px 217 7.339634 8 C s Vector 90 Occ=0.000000D+00 E= 1.568019D-01 MO Center= 2.8D-02, -5.0D-01, 6.6D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 21.734926 13 C s 43 -11.640855 2 N s 101 -11.432519 4 C s 104 -7.963959 4 C pz 188 -7.833536 7 C s 190 7.671250 7 C py 102 -7.366496 4 C px 159 7.102122 6 C s 191 -6.822095 7 C pz 391 -5.378607 14 N s Vector 91 Occ=0.000000D+00 E= 1.597839D-01 MO Center= -1.1D-01, -1.4D-01, 4.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 102 4.666275 4 C px 449 4.463642 16 O s 103 -4.272506 4 C py 362 -3.999199 13 C s 219 -3.912560 8 C py 248 3.728559 9 C py 247 -3.354612 9 C px 133 3.156398 5 C pz 391 -3.152285 14 N s 498 -2.939029 20 H s Vector 92 Occ=0.000000D+00 E= 1.634428D-01 MO Center= 1.1D-02, 3.5D-01, -4.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 10.957025 13 C s 101 -6.770472 4 C s 391 6.446081 14 N s 43 -4.985104 2 N s 188 -4.804230 7 C s 420 -4.758191 15 O s 72 4.637917 3 O s 104 -4.347061 4 C pz 191 -4.210730 7 C pz 103 4.141600 4 C py Vector 93 Occ=0.000000D+00 E= 1.672185D-01 MO Center= -2.3D-02, 5.2D-02, -1.2D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 103 6.630238 4 C py 219 6.308106 8 C py 248 -6.239680 9 C py 43 -5.034930 2 N s 161 4.132787 6 C py 478 3.981173 18 H s 365 -3.346126 13 C pz 391 -3.268260 14 N s 104 -3.152455 4 C pz 102 -3.037572 4 C px Vector 94 Occ=0.000000D+00 E= 1.697095D-01 MO Center= 5.9D-01, -4.7D-01, 3.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 7.121772 13 C s 365 -4.683041 13 C pz 160 -4.525387 6 C px 478 4.439933 18 H s 104 -4.092049 4 C pz 449 3.858551 16 O s 488 -3.508275 19 H s 218 -3.479488 8 C px 391 -3.355645 14 N s 188 -3.260552 7 C s Vector 95 Occ=0.000000D+00 E= 1.765970D-01 MO Center= 9.6D-03, -1.3D+00, 4.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 27.845700 13 C s 101 -17.739214 4 C s 275 -15.849228 10 N s 219 -13.663185 8 C py 159 12.566611 6 C s 191 -11.745699 7 C pz 190 11.390689 7 C py 188 -10.908088 7 C s 248 9.206638 9 C py 217 8.491278 8 C s Vector 96 Occ=0.000000D+00 E= 1.806142D-01 MO Center= -1.6D-01, -6.0D-02, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 -6.802747 9 C py 189 6.549749 7 C px 218 -6.283166 8 C px 276 6.022870 10 N px 103 5.751933 4 C py 333 5.288936 12 O s 72 4.416887 3 O s 45 -4.315298 2 N py 304 -4.253397 11 O s 449 -4.036265 16 O s Vector 97 Occ=0.000000D+00 E= 1.874347D-01 MO Center= 1.4D-01, -6.0D-01, -3.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 17.953090 13 C s 190 13.002930 7 C py 101 -10.347150 4 C s 188 -10.012879 7 C s 162 -8.164443 6 C pz 43 7.505643 2 N s 219 -7.420288 8 C py 218 -6.275950 8 C px 220 -6.004398 8 C pz 391 5.995309 14 N s Vector 98 Occ=0.000000D+00 E= 1.933237D-01 MO Center= 7.8D-02, -5.5D-01, 4.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 8.563527 7 C px 162 8.279782 6 C pz 191 -7.049426 7 C pz 104 6.124039 4 C pz 220 5.400819 8 C pz 160 -5.236889 6 C px 43 4.919840 2 N s 362 -4.324777 13 C s 103 -4.283709 4 C py 365 4.223559 13 C pz Vector 99 Occ=0.000000D+00 E= 1.970006D-01 MO Center= 4.8D-02, -4.0D-01, 1.7D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 27.279019 13 C s 275 -16.527604 10 N s 43 16.087609 2 N s 219 -15.592707 8 C py 101 -14.603346 4 C s 188 -13.990266 7 C s 103 -11.275815 4 C py 162 -9.090914 6 C pz 190 7.993253 7 C py 248 7.844498 9 C py Vector 100 Occ=0.000000D+00 E= 2.031516D-01 MO Center= 1.5D-01, -7.1D-01, 4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.168251 10 N s 219 15.145494 8 C py 362 14.551141 13 C s 161 14.247073 6 C py 43 11.835608 2 N s 101 -11.837655 4 C s 188 -10.072337 7 C s 160 6.989018 6 C px 162 6.521390 6 C pz 191 -6.447033 7 C pz Vector 101 Occ=0.000000D+00 E= 2.056655D-01 MO Center= -1.0D-01, 2.2D-01, -4.5D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 48.601982 13 C s 101 -28.661304 4 C s 188 -20.760034 7 C s 191 -17.356906 7 C pz 161 15.066977 6 C py 43 -12.976972 2 N s 219 12.129607 8 C py 104 -11.643152 4 C pz 190 10.957239 7 C py 159 9.100735 6 C s Vector 102 Occ=0.000000D+00 E= 2.113154D-01 MO Center= -4.5D-01, 6.3D-01, -1.0D+00, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 189 9.394575 7 C px 362 -8.146370 13 C s 101 6.534107 4 C s 104 5.845466 4 C pz 43 5.187356 2 N s 218 -5.181866 8 C px 162 4.546441 6 C pz 188 4.201764 7 C s 276 3.946482 10 N px 333 3.814095 12 O s Vector 103 Occ=0.000000D+00 E= 2.163304D-01 MO Center= -2.4D-01, -5.4D-01, -2.5D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.840137 13 C s 160 8.623292 6 C px 101 -8.541372 4 C s 189 -8.107562 7 C px 161 6.860229 6 C py 391 -6.720034 14 N s 188 -6.596466 7 C s 248 5.943572 9 C py 276 -5.233018 10 N px 103 -4.684282 4 C py Vector 104 Occ=0.000000D+00 E= 2.258451D-01 MO Center= 1.5D-01, 3.1D-01, 4.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.071694 13 C s 162 -15.021613 6 C pz 160 -14.739492 6 C px 190 13.968155 7 C py 391 13.448946 14 N s 101 -12.349218 4 C s 188 -10.701903 7 C s 104 -7.739950 4 C pz 102 -6.841114 4 C px 218 -6.800334 8 C px Vector 105 Occ=0.000000D+00 E= 2.307032D-01 MO Center= -2.0D-01, -3.0D-01, 4.1D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 7.002336 7 C pz 160 6.538768 6 C px 220 -6.108338 8 C pz 104 4.692017 4 C pz 131 -4.643082 5 C px 218 4.494319 8 C px 189 -4.220510 7 C px 43 4.112867 2 N s 393 3.428381 14 N py 133 -3.370831 5 C pz Vector 106 Occ=0.000000D+00 E= 2.336732D-01 MO Center= -1.1D-01, -6.0D-01, -1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 15.512843 13 C s 101 -10.108784 4 C s 189 -9.833019 7 C px 275 -8.762195 10 N s 219 -8.166302 8 C py 190 7.352570 7 C py 159 6.522565 6 C s 248 6.414763 9 C py 188 -5.919597 7 C s 217 4.184100 8 C s Vector 107 Occ=0.000000D+00 E= 2.381100D-01 MO Center= 2.8D-01, 3.7D-01, 4.3D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 17.403203 14 N s 190 -5.026468 7 C py 133 -4.704113 5 C pz 449 -4.411461 16 O s 159 -4.147611 6 C s 392 -4.098508 14 N px 189 -3.813472 7 C px 468 3.807614 17 H s 191 -3.419718 7 C pz 155 -3.335252 6 C s Vector 108 Occ=0.000000D+00 E= 2.501953D-01 MO Center= 2.2D-01, 3.8D-01, -2.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 15.406058 14 N s 160 -12.680442 6 C px 162 -9.011077 6 C pz 362 5.993937 13 C s 161 -5.732981 6 C py 420 -5.052780 15 O s 219 -4.832129 8 C py 217 -4.242323 8 C s 190 4.205231 7 C py 392 3.871378 14 N px Vector 109 Occ=0.000000D+00 E= 2.533448D-01 MO Center= 2.5D-03, 1.0D-02, 2.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 -19.383746 14 N s 162 17.954965 6 C pz 160 13.433213 6 C px 362 -8.424077 13 C s 133 -7.809669 5 C pz 102 6.897331 4 C px 131 -6.852491 5 C px 104 6.647012 4 C pz 43 6.095511 2 N s 275 -5.586477 10 N s Vector 110 Occ=0.000000D+00 E= 2.624792D-01 MO Center= 1.2D-01, 1.1D-01, 2.1D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 44.680530 13 C s 101 -28.296388 4 C s 188 -19.972812 7 C s 190 14.447578 7 C py 191 -13.290835 7 C pz 159 9.961122 6 C s 189 -8.886093 7 C px 161 8.396733 6 C py 365 -8.281199 13 C pz 131 -8.091960 5 C px Vector 111 Occ=0.000000D+00 E= 2.632591D-01 MO Center= 2.9D-02, -2.6D-03, 1.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 19.976444 13 C s 101 -15.102654 4 C s 219 12.989361 8 C py 275 11.344493 10 N s 191 -10.844523 7 C pz 161 10.769220 6 C py 188 -10.716375 7 C s 43 8.042316 2 N s 130 -5.442531 5 C s 248 -5.218060 9 C py Vector 112 Occ=0.000000D+00 E= 2.678136D-01 MO Center= 1.1D-02, 1.7D-01, -5.5D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 12.251255 9 C py 103 -8.852117 4 C py 190 7.838813 7 C py 219 -6.801155 8 C py 275 6.829066 10 N s 391 -6.473736 14 N s 362 6.244201 13 C s 45 6.174466 2 N py 101 -5.279731 4 C s 72 -5.152738 3 O s Vector 113 Occ=0.000000D+00 E= 2.714953D-01 MO Center= -2.3D-01, -4.1D-01, 7.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 35.102375 13 C s 101 -20.525433 4 C s 188 -15.455642 7 C s 365 -10.471760 13 C pz 161 9.324867 6 C py 189 -8.950254 7 C px 190 7.680200 7 C py 219 6.035847 8 C py 159 5.883243 6 C s 104 -5.499977 4 C pz Vector 114 Occ=0.000000D+00 E= 2.782341D-01 MO Center= -2.2D-01, -2.5D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 35.750978 13 C s 101 -18.846196 4 C s 188 -15.136326 7 C s 162 -13.703709 6 C pz 190 12.623194 7 C py 160 -10.603377 6 C px 104 -9.072914 4 C pz 102 -7.171476 4 C px 191 -6.859918 7 C pz 246 -6.765470 9 C s Vector 115 Occ=0.000000D+00 E= 2.811838D-01 MO Center= 6.7D-02, -2.0D-01, 5.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 16.481409 13 C s 391 9.908197 14 N s 101 -8.655200 4 C s 160 -7.992722 6 C px 276 7.771849 10 N px 188 -7.107315 7 C s 248 -6.967291 9 C py 218 -6.867605 8 C px 162 -6.620993 6 C pz 191 -6.014027 7 C pz Vector 116 Occ=0.000000D+00 E= 2.848304D-01 MO Center= 6.0D-02, -2.4D-02, -1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 18.517578 13 C s 188 -10.224957 7 C s 101 -9.347097 4 C s 190 7.703876 7 C py 247 7.279305 9 C px 468 6.515696 17 H s 249 6.387453 9 C pz 104 -5.962920 4 C pz 218 -5.971631 8 C px 160 -5.233432 6 C px Vector 117 Occ=0.000000D+00 E= 2.936621D-01 MO Center= 3.9D-01, 1.2D+00, 2.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 -18.934698 6 C pz 160 -18.222397 6 C px 133 17.581335 5 C pz 131 15.201889 5 C px 101 12.680313 4 C s 161 -12.229764 6 C py 191 12.162404 7 C pz 362 -10.756845 13 C s 217 -10.202032 8 C s 189 8.734525 7 C px Vector 118 Occ=0.000000D+00 E= 2.961060D-01 MO Center= -4.1D-01, 1.4D+00, -8.5D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 -12.806544 14 N s 162 12.229803 6 C pz 45 -10.878799 2 N py 133 -9.327724 5 C pz 160 8.779278 6 C px 14 -8.636320 1 O s 104 8.212391 4 C pz 161 7.612876 6 C py 72 6.999954 3 O s 46 -5.710244 2 N pz Vector 119 Occ=0.000000D+00 E= 2.971821D-01 MO Center= 8.1D-02, 8.2D-02, 1.4D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 14.135654 13 C s 101 -8.624220 4 C s 188 -6.809428 7 C s 191 -6.264360 7 C pz 190 5.466433 7 C py 248 5.011057 9 C py 391 -4.533418 14 N s 104 -4.469683 4 C pz 394 4.235100 14 N pz 218 -3.848471 8 C px Vector 120 Occ=0.000000D+00 E= 3.066348D-01 MO Center= 5.6D-01, 1.0D-01, 6.7D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.230705 13 C s 190 16.044809 7 C py 101 -15.491681 4 C s 188 -13.173278 7 C s 365 -7.225311 13 C pz 275 6.270408 10 N s 276 6.232844 10 N px 304 -5.876243 11 O s 162 -5.680947 6 C pz 363 -5.538111 13 C px Vector 121 Occ=0.000000D+00 E= 3.118833D-01 MO Center= -4.0D-01, -1.0D+00, 1.3D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 5.549024 7 C pz 277 5.422635 10 N py 220 -5.058715 8 C pz 219 -4.847324 8 C py 189 4.666059 7 C px 278 4.647016 10 N pz 393 4.473098 14 N py 45 -4.206398 2 N py 213 -4.112974 8 C s 160 -3.831787 6 C px Vector 122 Occ=0.000000D+00 E= 3.148148D-01 MO Center= 4.5D-02, 3.4D-01, -1.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.444327 4 C s 362 -11.438759 13 C s 191 11.066533 7 C pz 190 -9.253434 7 C py 189 8.786338 7 C px 43 -6.835894 2 N s 188 6.352191 7 C s 159 -5.823526 6 C s 155 4.465277 6 C s 217 -4.436156 8 C s Vector 123 Occ=0.000000D+00 E= 3.207268D-01 MO Center= -8.4D-02, -2.5D-01, -3.8D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 21.768772 13 C s 101 -15.504609 4 C s 191 -14.416987 7 C pz 189 -9.339593 7 C px 161 9.258722 6 C py 188 -8.323430 7 C s 217 7.610145 8 C s 159 7.110090 6 C s 133 -7.045136 5 C pz 249 -6.910806 9 C pz Vector 124 Occ=0.000000D+00 E= 3.263331D-01 MO Center= -5.5D-01, -2.3D-01, -4.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 19.712030 13 C s 101 -12.205683 4 C s 219 8.788020 8 C py 43 7.258740 2 N s 248 -7.245743 9 C py 161 7.033148 6 C py 189 -6.848717 7 C px 188 -6.663797 7 C s 191 -6.274506 7 C pz 104 -5.497169 4 C pz Vector 125 Occ=0.000000D+00 E= 3.291660D-01 MO Center= -4.9D-01, -5.2D-01, -2.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 16.787263 13 C s 101 -11.540236 4 C s 191 -11.581777 7 C pz 275 -9.447313 10 N s 159 7.705986 6 C s 217 6.789271 8 C s 188 -5.323144 7 C s 276 5.297024 10 N px 190 5.214946 7 C py 104 -4.937968 4 C pz Vector 126 Occ=0.000000D+00 E= 3.327144D-01 MO Center= 8.6D-02, -4.4D-01, -1.1D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 101 12.598394 4 C s 191 11.336209 7 C pz 133 10.031683 5 C pz 190 -10.042044 7 C py 362 -9.378973 13 C s 162 -8.394257 6 C pz 160 -8.218081 6 C px 189 7.952270 7 C px 219 -7.798174 8 C py 188 7.490299 7 C s Vector 127 Occ=0.000000D+00 E= 3.369180D-01 MO Center= 3.4D-01, 3.8D-02, 2.4D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 25.405535 13 C s 101 -14.949536 4 C s 188 -8.619742 7 C s 191 -7.870909 7 C pz 133 -6.367602 5 C pz 159 6.393182 6 C s 189 -6.378928 7 C px 275 -6.234525 10 N s 102 -6.194757 4 C px 249 -6.124469 9 C pz Vector 128 Occ=0.000000D+00 E= 3.425993D-01 MO Center= -3.4D-01, 3.0D-01, -3.6D-01, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -19.867171 13 C s 101 18.137059 4 C s 191 15.116436 7 C pz 190 -14.394988 7 C py 219 13.310797 8 C py 133 12.924060 5 C pz 159 -11.740276 6 C s 188 10.825362 7 C s 248 -10.592343 9 C py 103 10.440588 4 C py Vector 129 Occ=0.000000D+00 E= 3.490433D-01 MO Center= 2.8D-02, -2.2D-02, 1.0D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 9.812535 14 N s 191 7.395975 7 C pz 190 -6.670772 7 C py 162 -6.448036 6 C pz 219 5.817644 8 C py 14 -4.785443 1 O s 248 -4.782278 9 C py 276 -4.791156 10 N px 45 -4.427936 2 N py 213 4.330058 8 C s Vector 130 Occ=0.000000D+00 E= 3.567720D-01 MO Center= 1.1D+00, 8.5D-01, 1.2D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 9.285910 15 O s 449 -6.577318 16 O s 392 -5.531343 14 N px 362 5.436595 13 C s 190 5.311187 7 C py 43 5.073234 2 N s 160 4.562981 6 C px 394 4.406782 14 N pz 391 -4.244898 14 N s 101 -3.794039 4 C s Vector 131 Occ=0.000000D+00 E= 3.576360D-01 MO Center= 5.3D-01, -1.1D+00, 2.4D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 14.466667 13 C s 133 -12.928246 5 C pz 101 -12.069170 4 C s 162 10.312008 6 C pz 248 9.961642 9 C py 160 9.768760 6 C px 161 8.561775 6 C py 131 -8.506659 5 C px 188 -8.292637 7 C s 104 6.702370 4 C pz Vector 132 Occ=0.000000D+00 E= 3.596991D-01 MO Center= 2.1D-01, -2.3D-01, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 248 12.680210 9 C py 249 -12.225344 9 C pz 220 11.289367 8 C pz 103 -9.651441 4 C py 191 -8.634415 7 C pz 162 8.276765 6 C pz 219 -8.187549 8 C py 45 8.132487 2 N py 278 -8.140564 10 N pz 104 7.103471 4 C pz Vector 133 Occ=0.000000D+00 E= 3.650201D-01 MO Center= 8.3D-02, -7.8D-02, 3.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 24.750859 13 C s 248 14.693838 9 C py 101 -12.588702 4 C s 103 -11.126218 4 C py 188 -11.020838 7 C s 133 -7.760129 5 C pz 45 6.678735 2 N py 43 -6.040899 2 N s 219 -6.064925 8 C py 191 -5.769513 7 C pz Vector 134 Occ=0.000000D+00 E= 3.778202D-01 MO Center= -6.6D-01, -1.1D+00, -4.9D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 15.407933 10 N s 43 14.223186 2 N s 304 -12.795620 11 O s 101 9.155900 4 C s 189 8.760408 7 C px 191 8.557751 7 C pz 219 7.934294 8 C py 190 -7.141519 7 C py 248 -7.140070 9 C py 72 -7.025501 3 O s Vector 135 Occ=0.000000D+00 E= 3.855109D-01 MO Center= -3.0D-01, -8.7D-02, -6.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 20.000245 2 N s 362 -19.180442 13 C s 275 -18.958838 10 N s 191 17.192417 7 C pz 219 -15.105325 8 C py 101 14.924596 4 C s 161 -12.471185 6 C py 162 -9.647403 6 C pz 189 9.568255 7 C px 160 -9.167452 6 C px Vector 136 Occ=0.000000D+00 E= 3.952009D-01 MO Center= -5.9D-01, -2.2D-01, -7.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 36.688324 13 C s 190 23.943744 7 C py 43 -19.442679 2 N s 104 -18.032620 4 C pz 162 -18.041153 6 C pz 101 -17.573634 4 C s 160 -14.736353 6 C px 188 -13.513063 7 C s 102 -12.807911 4 C px 14 12.385420 1 O s Vector 137 Occ=0.000000D+00 E= 4.010055D-01 MO Center= -6.0D-01, -2.3D-02, -8.3D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 18.973691 7 C pz 275 18.895522 10 N s 101 16.892673 4 C s 362 -15.504510 13 C s 219 13.876036 8 C py 190 -12.438414 7 C py 159 -11.498642 6 C s 189 9.509356 7 C px 133 9.228877 5 C pz 220 -9.111198 8 C pz Vector 138 Occ=0.000000D+00 E= 4.064881D-01 MO Center= 9.3D-01, 1.8D-01, 1.3D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 17.877460 14 N s 275 -13.012361 10 N s 162 12.249526 6 C pz 420 -12.035813 15 O s 449 -11.923175 16 O s 43 10.264896 2 N s 160 9.804725 6 C px 133 -9.314580 5 C pz 333 9.029733 12 O s 161 8.454848 6 C py Vector 139 Occ=0.000000D+00 E= 4.187741D-01 MO Center= 1.2D+00, 9.7D-01, 1.4D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 45.775356 14 N s 162 -25.012517 6 C pz 160 -20.948788 6 C px 161 -16.595579 6 C py 449 -12.506676 16 O s 217 -11.533580 8 C s 394 11.094008 14 N pz 101 10.635665 4 C s 191 9.893685 7 C pz 159 -9.819898 6 C s Vector 140 Occ=0.000000D+00 E= 4.319076D-01 MO Center= -6.2D-02, -4.1D-01, 1.9D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 18.586798 2 N s 275 -18.492634 10 N s 362 -13.579143 13 C s 391 -13.027491 14 N s 219 -11.437997 8 C py 333 10.979013 12 O s 104 9.743594 4 C pz 14 -9.031968 1 O s 103 -8.943402 4 C py 160 7.691658 6 C px Vector 141 Occ=0.000000D+00 E= 4.489374D-01 MO Center= -1.8D-01, -1.9D-01, -3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 21.535086 13 C s 101 -13.710349 4 C s 275 12.639507 10 N s 304 -11.808346 11 O s 188 -11.708535 7 C s 219 9.123832 8 C py 391 -9.155204 14 N s 43 8.942324 2 N s 161 8.400608 6 C py 213 -7.676288 8 C s Vector 142 Occ=0.000000D+00 E= 4.517654D-01 MO Center= 5.2D-01, 1.7D-01, 1.0D+00, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 -14.592365 16 O s 304 13.711707 11 O s 420 13.747550 15 O s 392 -11.387489 14 N px 248 11.086906 9 C py 333 -10.879594 12 O s 276 -10.141932 10 N px 103 -8.571098 4 C py 219 -8.208749 8 C py 72 -7.953183 3 O s Vector 143 Occ=0.000000D+00 E= 4.585726D-01 MO Center= 4.2D-01, -4.2D-01, 6.5D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -17.178257 11 O s 219 16.192897 8 C py 275 13.615102 10 N s 248 -12.514595 9 C py 276 11.565853 10 N px 420 10.970494 15 O s 449 -10.255557 16 O s 333 9.330514 12 O s 392 -8.804183 14 N px 103 7.364852 4 C py Vector 144 Occ=0.000000D+00 E= 4.656408D-01 MO Center= 7.4D-01, -2.6D-01, 8.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 17.419865 13 C s 420 14.062395 15 O s 275 -10.326202 10 N s 101 -10.118217 4 C s 333 9.324547 12 O s 449 -8.482060 16 O s 162 -8.419896 6 C pz 43 -7.890492 2 N s 242 7.697771 9 C s 190 7.516086 7 C py Vector 145 Occ=0.000000D+00 E= 4.733236D-01 MO Center= -9.8D-02, 2.0D-01, -2.9D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 25.209116 13 C s 391 16.031461 14 N s 101 -13.151601 4 C s 188 -12.464536 7 C s 72 -11.341598 3 O s 43 10.966780 2 N s 190 10.375429 7 C py 160 -8.674787 6 C px 126 -8.418671 5 C s 191 -8.103150 7 C pz Vector 146 Occ=0.000000D+00 E= 4.815557D-01 MO Center= 3.1D-01, -2.2D-01, 5.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 16.370839 3 O s 362 14.471174 13 C s 45 -13.877909 2 N py 14 -13.490133 1 O s 275 -11.637330 10 N s 333 10.612512 12 O s 101 -8.992320 4 C s 190 8.857393 7 C py 276 7.921622 10 N px 162 -6.635544 6 C pz Vector 147 Occ=0.000000D+00 E= 4.833004D-01 MO Center= -7.4D-01, 8.8D-01, -1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 22.351947 1 O s 391 -22.064063 14 N s 362 -21.693800 13 C s 45 18.838048 2 N py 72 -17.017029 3 O s 101 14.474660 4 C s 188 10.203115 7 C s 449 9.133125 16 O s 43 -9.067008 2 N s 248 8.562956 9 C py Vector 148 Occ=0.000000D+00 E= 4.890346D-01 MO Center= -7.6D-02, -6.8D-01, -2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 12.938051 14 N s 162 -9.653130 6 C pz 160 -8.376851 6 C px 104 -7.568549 4 C pz 133 6.931701 5 C pz 161 -6.664854 6 C py 220 -6.303848 8 C pz 420 -6.080401 15 O s 213 -6.027732 8 C s 103 5.733651 4 C py Vector 149 Occ=0.000000D+00 E= 4.942231D-01 MO Center= 7.1D-02, -1.6D-01, 5.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.358479 13 C s 101 -14.847286 4 C s 43 13.918117 2 N s 188 -12.211535 7 C s 391 -10.999793 14 N s 161 8.737347 6 C py 133 -8.556297 5 C pz 131 -6.731118 5 C px 190 5.568748 7 C py 213 5.516281 8 C s Vector 150 Occ=0.000000D+00 E= 5.166516D-01 MO Center= 1.1D-01, 6.7D-02, 1.5D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 -5.080560 16 O s 420 4.847907 15 O s 43 -3.771721 2 N s 131 3.533386 5 C px 392 -3.504230 14 N px 102 -3.438539 4 C px 14 3.302776 1 O s 160 -3.099193 6 C px 189 2.824404 7 C px 218 -2.812909 8 C px Vector 151 Occ=0.000000D+00 E= 5.225732D-01 MO Center= -3.8D-01, 5.3D-01, -4.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 28.782439 13 C s 101 -16.472732 4 C s 190 15.930004 7 C py 72 -15.162011 3 O s 14 14.569139 1 O s 219 -14.329848 8 C py 188 -13.511116 7 C s 45 13.140917 2 N py 248 11.300144 9 C py 275 -10.821252 10 N s Vector 152 Occ=0.000000D+00 E= 5.269290D-01 MO Center= -8.5D-02, -4.2D-01, -4.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 13.328666 13 C s 333 11.338548 12 O s 304 -10.660989 11 O s 190 9.104680 7 C py 276 9.034635 10 N px 104 -8.447124 4 C pz 278 6.941026 10 N pz 101 -6.368129 4 C s 391 6.372806 14 N s 43 -5.968218 2 N s Vector 153 Occ=0.000000D+00 E= 5.312733D-01 MO Center= 3.6D-02, -1.2D+00, 2.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 34.984761 13 C s 101 -25.563780 4 C s 304 17.418757 11 O s 188 -16.224611 7 C s 191 -15.496157 7 C pz 276 -15.554262 10 N px 189 -14.744723 7 C px 333 -14.302883 12 O s 161 12.217075 6 C py 391 -11.103233 14 N s Vector 154 Occ=0.000000D+00 E= 5.339447D-01 MO Center= 2.3D-01, 2.5D-01, -4.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 44.914482 13 C s 101 -31.113404 4 C s 191 -18.562933 7 C pz 188 -18.321361 7 C s 190 14.693541 7 C py 159 12.278154 6 C s 189 -11.967558 7 C px 161 11.873325 6 C py 43 -10.528063 2 N s 126 9.981915 5 C s Vector 155 Occ=0.000000D+00 E= 5.468752D-01 MO Center= 5.9D-01, -4.3D-01, 9.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -7.111827 5 C s 97 6.717269 4 C s 362 6.109548 13 C s 449 4.901922 16 O s 160 -4.790837 6 C px 104 -4.494923 4 C pz 43 -4.452128 2 N s 162 -4.328132 6 C pz 103 3.930797 4 C py 333 3.783395 12 O s Vector 156 Occ=0.000000D+00 E= 5.524252D-01 MO Center= -1.7D-01, 9.3D-02, 2.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 16.421294 13 C s 101 -9.119100 4 C s 190 8.340195 7 C py 97 7.812003 4 C s 43 -7.360162 2 N s 188 -7.186500 7 C s 162 -6.294138 6 C pz 391 6.318868 14 N s 275 6.141745 10 N s 104 -5.431504 4 C pz Vector 157 Occ=0.000000D+00 E= 5.611308D-01 MO Center= 3.2D-01, -8.3D-01, 5.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 17.691545 13 C s 101 -10.476500 4 C s 188 -9.218000 7 C s 155 7.741389 6 C s 275 6.567255 10 N s 213 -5.832059 8 C s 161 5.575546 6 C py 391 -5.144153 14 N s 365 -4.046530 13 C pz 126 -3.724060 5 C s Vector 158 Occ=0.000000D+00 E= 5.702696D-01 MO Center= 8.7D-01, -7.9D-01, 1.1D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 8.923729 14 N s 358 7.318394 13 C s 126 5.524245 5 C s 420 -5.430451 15 O s 191 5.029381 7 C pz 249 4.898831 9 C pz 155 -4.638356 6 C s 162 -4.629861 6 C pz 159 -4.367591 6 C s 220 -4.381670 8 C pz Vector 159 Occ=0.000000D+00 E= 5.749546D-01 MO Center= 2.6D-01, -2.3D-01, 8.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 10.370341 14 N s 155 -9.640573 6 C s 97 8.885619 4 C s 43 -7.642864 2 N s 213 7.307236 8 C s 219 -6.573720 8 C py 242 -5.938899 9 C s 275 -5.677561 10 N s 189 4.956446 7 C px 101 4.443113 4 C s Vector 160 Occ=0.000000D+00 E= 5.879466D-01 MO Center= 4.6D-01, 1.3D-02, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.318494 13 C s 162 -8.032431 6 C pz 275 7.379720 10 N s 155 6.733103 6 C s 160 -6.144456 6 C px 43 -5.791952 2 N s 133 5.231751 5 C pz 304 -5.137353 11 O s 219 4.933299 8 C py 394 4.171319 14 N pz Vector 161 Occ=0.000000D+00 E= 6.121791D-01 MO Center= 5.7D-01, -8.8D-01, 1.2D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -10.076613 13 C s 275 9.800260 10 N s 358 -8.718651 13 C s 155 -7.637666 6 C s 191 6.904077 7 C pz 101 5.736255 4 C s 392 -5.449890 14 N px 184 5.211215 7 C s 159 -4.321421 6 C s 213 -3.711098 8 C s Vector 162 Occ=0.000000D+00 E= 6.155862D-01 MO Center= -1.8D-01, -2.3D-01, -2.0D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 14.988065 13 C s 275 12.339571 10 N s 101 -9.295794 4 C s 155 6.902020 6 C s 188 -6.906320 7 C s 191 -6.756676 7 C pz 43 6.145213 2 N s 242 5.687307 9 C s 219 5.332939 8 C py 249 -5.208855 9 C pz Vector 163 Occ=0.000000D+00 E= 6.333327D-01 MO Center= -1.7D-01, -3.4D-01, -2.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 9.426140 6 C s 126 -6.437609 5 C s 391 -6.380282 14 N s 242 -6.323900 9 C s 97 5.586984 4 C s 358 -4.988234 13 C s 213 4.567032 8 C s 467 4.118626 17 H s 276 3.316088 10 N px 362 -3.251718 13 C s Vector 164 Occ=0.000000D+00 E= 6.369791D-01 MO Center= 7.0D-02, 2.2D-01, -8.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 19.631149 14 N s 97 10.919835 4 C s 43 -10.017261 2 N s 155 -7.629572 6 C s 449 -6.798038 16 O s 358 6.394702 13 C s 191 -5.619146 7 C pz 420 -5.544926 15 O s 126 -5.117656 5 C s 249 -4.812570 9 C pz Vector 165 Occ=0.000000D+00 E= 6.406926D-01 MO Center= -5.8D-02, -3.8D-01, 5.2D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 22.431362 13 C s 101 -11.029839 4 C s 155 -10.961923 6 C s 162 -8.922318 6 C pz 358 8.955755 13 C s 160 -7.940917 6 C px 188 -7.936198 7 C s 190 7.381798 7 C py 126 6.229708 5 C s 97 -6.142751 4 C s Vector 166 Occ=0.000000D+00 E= 6.516537D-01 MO Center= 6.3D-01, -8.7D-01, 7.5D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 23.785051 13 C s 358 11.189639 13 C s 184 -9.772156 7 C s 213 9.629251 8 C s 391 -9.150504 14 N s 162 -9.081132 6 C pz 101 -8.731907 4 C s 155 7.558178 6 C s 365 -7.522157 13 C pz 275 -7.020290 10 N s Vector 167 Occ=0.000000D+00 E= 6.623092D-01 MO Center= 2.5D-01, -9.1D-02, 2.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.899195 8 C s 275 -5.212476 10 N s 184 -4.251169 7 C s 126 3.821501 5 C s 477 3.397612 18 H s 387 -3.346857 14 N s 394 -3.185163 14 N pz 97 -2.862145 4 C s 449 2.679127 16 O s 14 -2.366951 1 O s Vector 168 Occ=0.000000D+00 E= 6.693786D-01 MO Center= 2.7D-01, 1.9D-02, 3.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 392 -5.997541 14 N px 420 5.837804 15 O s 219 5.640055 8 C py 190 -4.506004 7 C py 43 -4.160396 2 N s 449 -3.954670 16 O s 184 -3.821769 7 C s 155 3.660020 6 C s 160 3.410330 6 C px 218 3.334375 8 C px Vector 169 Occ=0.000000D+00 E= 6.825265D-01 MO Center= 1.6D-02, -3.0D-01, -1.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 19.643402 13 C s 97 14.508212 4 C s 213 -13.138016 8 C s 275 11.774882 10 N s 358 7.893742 13 C s 43 -7.696088 2 N s 101 -7.157791 4 C s 391 -7.003119 14 N s 188 -6.749751 7 C s 162 -5.761497 6 C pz Vector 170 Occ=0.000000D+00 E= 6.866184D-01 MO Center= 6.0D-01, -5.0D-02, 9.5D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 13.647376 13 C s 391 10.531827 14 N s 358 9.485312 13 C s 387 -9.357560 14 N s 101 -8.469544 4 C s 161 8.250667 6 C py 133 -6.792882 5 C pz 191 -6.781358 7 C pz 213 6.549341 8 C s 188 -6.327124 7 C s Vector 171 Occ=0.000000D+00 E= 6.908361D-01 MO Center= -2.1D-01, 6.4D-05, -3.8D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.764036 5 C s 162 -5.319403 6 C pz 275 -4.598143 10 N s 97 -4.325286 4 C s 242 4.167391 9 C s 213 3.986303 8 C s 394 3.848088 14 N pz 190 3.414431 7 C py 420 3.024760 15 O s 393 2.914777 14 N py Vector 172 Occ=0.000000D+00 E= 7.030893D-01 MO Center= 4.7D-01, -4.6D-02, 5.7D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 11.431799 7 C s 126 -7.382646 5 C s 101 7.262609 4 C s 191 7.207975 7 C pz 358 -7.002958 13 C s 391 6.618417 14 N s 190 -5.969453 7 C py 362 -4.669228 13 C s 159 -3.718645 6 C s 189 3.587711 7 C px Vector 173 Occ=0.000000D+00 E= 7.080155D-01 MO Center= 4.6D-01, -1.6D-01, 6.5D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.858888 7 C s 362 5.646827 13 C s 213 5.024962 8 C s 275 -4.521639 10 N s 190 -3.217114 7 C py 487 -3.044613 19 H s 392 -2.972387 14 N px 104 2.917850 4 C pz 242 -2.601468 9 C s 394 2.357276 14 N pz Vector 174 Occ=0.000000D+00 E= 7.201449D-01 MO Center= -2.1D-02, -7.5D-02, 2.4D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 15.214554 13 C s 126 -9.770493 5 C s 101 -7.487370 4 C s 155 6.048873 6 C s 188 -5.656135 7 C s 39 -5.415271 2 N s 449 -4.589782 16 O s 189 -4.445402 7 C px 161 3.852193 6 C py 275 -3.611380 10 N s Vector 175 Occ=0.000000D+00 E= 7.259728D-01 MO Center= -1.3D-01, -3.7D-02, -3.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 19.914264 13 C s 101 -14.973639 4 C s 191 -12.203590 7 C pz 97 -9.520069 4 C s 188 -9.217725 7 C s 161 8.557771 6 C py 43 7.603181 2 N s 271 7.585143 10 N s 133 -7.315931 5 C pz 189 -7.257625 7 C px Vector 176 Occ=0.000000D+00 E= 7.386713D-01 MO Center= -3.4D-01, -8.8D-03, -5.9D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 21.665982 4 C s 213 13.459286 8 C s 242 -12.946435 9 C s 391 -7.664471 14 N s 155 7.465897 6 C s 184 -7.303659 7 C s 43 -6.927839 2 N s 126 -6.911589 5 C s 362 -6.413637 13 C s 358 -5.334597 13 C s Vector 177 Occ=0.000000D+00 E= 7.498965D-01 MO Center= -7.9D-01, -6.9D-02, -8.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.712708 13 C s 39 -9.141886 2 N s 271 -8.883478 10 N s 190 8.298391 7 C py 101 -8.124817 4 C s 188 -7.222727 7 C s 242 5.605824 9 C s 155 -5.488245 6 C s 213 -4.900236 8 C s 14 4.862137 1 O s Vector 178 Occ=0.000000D+00 E= 7.562095D-01 MO Center= 1.8D-01, 2.1D-01, -2.5D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 19.429903 5 C s 155 -16.223683 6 C s 184 12.972238 7 C s 101 -11.957498 4 C s 362 11.648269 13 C s 191 -8.792121 7 C pz 188 -6.748410 7 C s 242 -6.308589 9 C s 189 -6.101694 7 C px 133 -5.736415 5 C pz Vector 179 Occ=0.000000D+00 E= 7.727131D-01 MO Center= 8.2D-02, -1.3D-01, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 9.901615 14 N s 358 -8.555038 13 C s 242 -7.850394 9 C s 184 -7.066872 7 C s 99 -6.308391 4 C py 186 -6.032121 7 C py 126 5.934716 5 C s 244 -5.439784 9 C py 304 4.488593 11 O s 187 4.154950 7 C pz Vector 180 Occ=0.000000D+00 E= 7.765439D-01 MO Center= -1.3D-01, -2.0D-02, -1.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 13.284967 9 C s 126 10.016052 5 C s 97 -8.985739 4 C s 155 -8.256616 6 C s 184 6.185152 7 C s 391 -5.736163 14 N s 213 -4.351669 8 C s 271 4.152064 10 N s 420 3.944735 15 O s 275 -3.748907 10 N s Vector 181 Occ=0.000000D+00 E= 7.904663D-01 MO Center= -1.5D-01, 2.5D-01, 7.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.444941 13 C s 101 -6.044210 4 C s 97 4.603340 4 C s 191 -4.467779 7 C pz 126 -4.350787 5 C s 449 4.227263 16 O s 188 -4.016666 7 C s 190 3.480992 7 C py 391 -3.478957 14 N s 43 -3.448139 2 N s Vector 182 Occ=0.000000D+00 E= 8.014160D-01 MO Center= 6.7D-01, 2.5D-01, 8.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.790713 7 C s 157 13.403040 6 C py 186 9.799953 7 C py 126 -6.789779 5 C s 190 6.480222 7 C py 155 -6.117324 6 C s 213 -6.015262 8 C s 129 -5.944170 5 C pz 219 -5.141683 8 C py 99 -4.818437 4 C py Vector 183 Occ=0.000000D+00 E= 8.130752D-01 MO Center= -2.5D-01, -2.7D-01, -2.7D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 14.307706 9 C s 358 -9.713241 13 C s 362 -9.308682 13 C s 213 -8.890620 8 C s 97 -8.599148 4 C s 126 7.615097 5 C s 99 5.701550 4 C py 155 -5.445264 6 C s 157 -5.356050 6 C py 184 5.275722 7 C s Vector 184 Occ=0.000000D+00 E= 8.211875D-01 MO Center= 5.5D-01, -1.5D-01, 7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 16.802327 14 N s 160 -7.581765 6 C px 420 -6.951410 15 O s 162 -6.350090 6 C pz 449 -5.431650 16 O s 186 -4.518059 7 C py 189 4.195477 7 C px 218 -4.216369 8 C px 362 4.194598 13 C s 104 -4.059962 4 C pz Vector 185 Occ=0.000000D+00 E= 8.359401D-01 MO Center= 5.5D-01, 2.2D-01, 6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.228087 13 C s 162 -10.096578 6 C pz 391 10.013993 14 N s 126 9.763075 5 C s 155 -8.714296 6 C s 160 -7.745968 6 C px 242 -7.775116 9 C s 157 6.532797 6 C py 184 6.447365 7 C s 186 6.170695 7 C py Vector 186 Occ=0.000000D+00 E= 8.510579D-01 MO Center= -1.1D+00, 1.2D+00, -1.6D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 5.073674 13 C s 219 -4.136554 8 C py 126 -3.973305 5 C s 102 -3.858246 4 C px 155 3.498818 6 C s 190 3.308674 7 C py 244 3.207770 9 C py 44 3.161521 2 N px 162 -3.148861 6 C pz 216 -3.160147 8 C pz Vector 187 Occ=0.000000D+00 E= 8.555968D-01 MO Center= 2.1D-01, 6.6D-01, 6.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.620146 4 C s 126 -8.809816 5 C s 387 -7.000586 14 N s 362 6.785204 13 C s 101 -6.685550 4 C s 133 -6.357481 5 C pz 99 6.288178 4 C py 184 6.157094 7 C s 162 5.219593 6 C pz 391 -4.963568 14 N s Vector 188 Occ=0.000000D+00 E= 8.695933D-01 MO Center= -1.4D-01, -1.7D+00, -2.2D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -8.093860 13 C s 191 7.383774 7 C pz 271 7.102576 10 N s 248 -6.816732 9 C py 101 6.456823 4 C s 215 6.064369 8 C py 126 5.366073 5 C s 220 -5.130814 8 C pz 103 4.766066 4 C py 278 4.642593 10 N pz Vector 189 Occ=0.000000D+00 E= 8.777376D-01 MO Center= 1.9D-01, -6.7D-01, 4.4D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -10.770394 13 C s 242 10.616939 9 C s 358 -9.577487 13 C s 126 7.484343 5 C s 101 6.558972 4 C s 216 5.973652 8 C pz 155 -5.286864 6 C s 188 4.746702 7 C s 191 4.598480 7 C pz 39 -4.326860 2 N s Vector 190 Occ=0.000000D+00 E= 8.947937D-01 MO Center= 3.8D-01, -4.4D-01, 3.5D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.958066 5 C s 271 7.224019 10 N s 39 -5.397038 2 N s 155 -5.219469 6 C s 100 -4.717818 4 C pz 215 4.334815 8 C py 275 -3.792811 10 N s 391 -3.807283 14 N s 304 3.631116 11 O s 449 3.626557 16 O s Vector 191 Occ=0.000000D+00 E= 9.074385D-01 MO Center= -5.2D-01, 3.4D-01, -7.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 9.089284 2 N s 248 -5.780127 9 C py 358 -5.770861 13 C s 242 -5.666709 9 C s 14 -5.482939 1 O s 184 5.461592 7 C s 275 -4.495083 10 N s 391 -4.488899 14 N s 362 4.089076 13 C s 387 3.723219 14 N s Vector 192 Occ=0.000000D+00 E= 9.224798D-01 MO Center= -2.2D-02, -5.3D-01, 4.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.117693 9 C s 162 -6.728990 6 C pz 358 6.086563 13 C s 275 -5.796853 10 N s 391 5.778851 14 N s 184 -5.623343 7 C s 213 -5.340423 8 C s 126 -5.265521 5 C s 160 -5.033319 6 C px 186 4.815838 7 C py Vector 193 Occ=0.000000D+00 E= 9.314633D-01 MO Center= 1.6D-01, -3.1D-01, 3.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.923637 5 C s 213 -6.924363 8 C s 271 4.232585 10 N s 186 -4.134039 7 C py 215 3.904543 8 C py 185 -3.401775 7 C px 157 -3.100616 6 C py 98 -2.931235 4 C px 100 -2.944621 4 C pz 39 -2.790627 2 N s Vector 194 Occ=0.000000D+00 E= 9.392749D-01 MO Center= -8.0D-02, -3.5D-01, -9.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.803941 4 C s 39 -7.511144 2 N s 184 -7.023882 7 C s 358 6.494405 13 C s 275 5.091976 10 N s 155 4.282052 6 C s 362 4.164837 13 C s 271 -4.055255 10 N s 126 -3.995346 5 C s 99 3.685595 4 C py Vector 195 Occ=0.000000D+00 E= 9.593011D-01 MO Center= 1.5D-01, -8.9D-01, 2.4D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -5.387336 13 C s 213 5.360070 8 C s 97 4.695733 4 C s 126 -4.375992 5 C s 242 -4.357269 9 C s 275 4.348243 10 N s 362 -4.179685 13 C s 187 3.264609 7 C pz 162 2.972306 6 C pz 155 2.843606 6 C s Vector 196 Occ=0.000000D+00 E= 9.753051D-01 MO Center= -3.2D-01, 3.7D-01, -3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.157419 5 C s 213 -9.405198 8 C s 97 -9.201959 4 C s 242 8.640070 9 C s 100 -7.842208 4 C pz 39 -6.842461 2 N s 245 6.271081 9 C pz 43 -5.652432 2 N s 98 -5.592198 4 C px 243 4.662728 9 C px Vector 197 Occ=0.000000D+00 E= 9.880122D-01 MO Center= 3.4D-01, -2.2D-01, 3.8D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 11.801745 5 C s 184 11.667678 7 C s 155 -11.592474 6 C s 242 9.860515 9 C s 213 -9.796948 8 C s 97 -9.564416 4 C s 244 4.624022 9 C py 99 4.445990 4 C py 128 -3.901684 5 C py 186 3.463472 7 C py Vector 198 Occ=0.000000D+00 E= 1.005188D+00 MO Center= -2.6D-01, -6.5D-01, 4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 12.705883 13 C s 184 -8.037967 7 C s 97 7.892762 4 C s 271 7.611666 10 N s 358 7.014082 13 C s 101 -6.861269 4 C s 188 -4.968722 7 C s 186 4.695217 7 C py 242 -4.566089 9 C s 244 -4.230613 9 C py Vector 199 Occ=0.000000D+00 E= 1.009985D+00 MO Center= 8.5D-03, 3.1D-02, -2.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 9.965659 5 C s 362 -8.381909 13 C s 101 6.048022 4 C s 100 -5.227118 4 C pz 188 4.046471 7 C s 191 3.896432 7 C pz 242 3.867516 9 C s 97 -3.707252 4 C s 98 -3.579550 4 C px 244 3.590399 9 C py Vector 200 Occ=0.000000D+00 E= 1.011390D+00 MO Center= 9.0D-02, -4.2D-01, 6.5D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 13.629781 7 C s 213 -11.697449 8 C s 187 -5.840142 7 C pz 214 -4.940831 8 C px 155 -4.189377 6 C s 126 4.082593 5 C s 242 4.034623 9 C s 216 -3.446436 8 C pz 215 -3.175505 8 C py 185 -3.147776 7 C px Vector 201 Occ=0.000000D+00 E= 1.029631D+00 MO Center= 1.3D-01, -4.1D-01, 2.4D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.980962 9 C s 215 -4.844333 8 C py 43 3.420610 2 N s 245 3.420025 9 C pz 68 2.730592 3 O s 155 2.447123 6 C s 243 2.269620 9 C px 10 2.210373 1 O s 273 -2.122818 10 N py 275 -2.005662 10 N s Vector 202 Occ=0.000000D+00 E= 1.035822D+00 MO Center= 2.3D-02, 2.9D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.867867 7 C s 39 5.442793 2 N s 162 5.256347 6 C pz 358 -5.246145 13 C s 362 -5.082709 13 C s 157 4.796429 6 C py 160 3.433847 6 C px 126 -3.000363 5 C s 129 -2.863771 5 C pz 220 2.650838 8 C pz Vector 203 Occ=0.000000D+00 E= 1.044240D+00 MO Center= -2.1D-01, -5.2D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 7.000299 4 C s 362 -6.516132 13 C s 155 5.675808 6 C s 126 -5.414005 5 C s 213 5.144013 8 C s 101 4.643051 4 C s 242 -4.316385 9 C s 184 -3.579683 7 C s 333 3.493137 12 O s 248 -3.337606 9 C py Vector 204 Occ=0.000000D+00 E= 1.055926D+00 MO Center= -6.5D-01, 1.3D+00, -1.2D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 6.423924 1 O s 43 -5.723736 2 N s 213 -4.996512 8 C s 126 4.442188 5 C s 39 -4.378056 2 N s 97 -3.571128 4 C s 184 3.227732 7 C s 155 -2.782586 6 C s 275 2.787647 10 N s 191 2.464424 7 C pz Vector 205 Occ=0.000000D+00 E= 1.058618D+00 MO Center= -1.2D-01, 6.5D-01, -6.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 14.431354 13 C s 184 -11.526582 7 C s 101 -10.475251 4 C s 188 -7.208228 7 C s 191 -7.087836 7 C pz 155 6.850740 6 C s 189 -4.990442 7 C px 133 -4.928730 5 C pz 190 4.853021 7 C py 159 4.141883 6 C s Vector 206 Occ=0.000000D+00 E= 1.064106D+00 MO Center= 4.9D-01, -1.0D+00, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.365652 10 N s 333 -5.592898 12 O s 304 -4.672429 11 O s 358 -4.447446 13 C s 420 -3.844578 15 O s 72 3.769148 3 O s 184 3.722060 7 C s 271 3.306691 10 N s 391 3.031815 14 N s 213 2.823556 8 C s Vector 207 Occ=0.000000D+00 E= 1.069561D+00 MO Center= 8.8D-02, 4.6D-01, -1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 17.609666 13 C s 101 -11.238130 4 C s 191 -8.133459 7 C pz 188 -8.077219 7 C s 190 6.560313 7 C py 72 -5.838422 3 O s 159 5.285475 6 C s 248 4.961467 9 C py 97 -4.508142 4 C s 358 4.396630 13 C s Vector 208 Occ=0.000000D+00 E= 1.078560D+00 MO Center= -6.9D-02, 2.4D-02, 4.2D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 162 8.135975 6 C pz 160 6.904407 6 C px 133 -6.280229 5 C pz 161 4.912838 6 C py 191 -4.694029 7 C pz 101 -4.636349 4 C s 131 -4.287434 5 C px 155 4.099790 6 C s 358 -4.079524 13 C s 189 -4.040491 7 C px Vector 209 Occ=0.000000D+00 E= 1.085751D+00 MO Center= -2.1D-01, 2.2D-01, 1.1D-01, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 7.163805 13 C s 184 6.808526 7 C s 126 5.855135 5 C s 155 -5.830868 6 C s 101 -5.746959 4 C s 242 -4.740575 9 C s 391 -4.691019 14 N s 99 -3.994839 4 C py 190 3.968122 7 C py 188 -3.507327 7 C s Vector 210 Occ=0.000000D+00 E= 1.092694D+00 MO Center= 2.7D-01, 6.4D-01, -3.5D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.542254 9 C s 213 -6.502314 8 C s 43 6.456582 2 N s 155 -5.442300 6 C s 161 -5.006967 6 C py 362 -4.992670 13 C s 449 4.588892 16 O s 420 4.482921 15 O s 219 -4.387452 8 C py 160 -4.309954 6 C px Vector 211 Occ=0.000000D+00 E= 1.094765D+00 MO Center= -5.2D-01, 3.4D-01, -5.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 10.342971 7 C s 97 -8.913892 4 C s 362 8.560053 13 C s 155 -7.750225 6 C s 101 -6.693020 4 C s 242 6.721523 9 C s 39 6.228841 2 N s 186 5.888987 7 C py 215 -5.386087 8 C py 271 -4.956744 10 N s Vector 212 Occ=0.000000D+00 E= 1.097696D+00 MO Center= -5.3D-01, 1.7D-01, -7.9D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -6.098070 6 C s 43 6.033157 2 N s 362 -5.958412 13 C s 333 -5.505459 12 O s 39 4.942025 2 N s 275 4.439787 10 N s 99 -4.081543 4 C py 184 3.750435 7 C s 358 -3.766391 13 C s 72 -3.656106 3 O s Vector 213 Occ=0.000000D+00 E= 1.114954D+00 MO Center= 1.8D-01, 5.1D-02, 5.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.908029 7 C s 215 -11.244559 8 C py 162 -11.044852 6 C pz 242 10.200765 9 C s 155 -10.044049 6 C s 97 -9.964202 4 C s 213 -8.446244 8 C s 160 -7.285583 6 C px 126 7.212619 5 C s 14 7.005127 1 O s Vector 214 Occ=0.000000D+00 E= 1.117307D+00 MO Center= -8.4D-01, -2.5D-01, -1.1D+00, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.770004 7 C s 333 4.777669 12 O s 275 -4.644064 10 N s 213 -4.216437 8 C s 187 -4.160291 7 C pz 215 -3.868341 8 C py 155 -3.421417 6 C s 185 -3.016883 7 C px 247 2.947171 9 C px 100 2.907618 4 C pz Vector 215 Occ=0.000000D+00 E= 1.120741D+00 MO Center= -2.3D-01, 4.3D-01, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 -9.482008 7 C s 72 8.843884 3 O s 213 7.937838 8 C s 215 7.444768 8 C py 449 6.612523 16 O s 162 -6.357081 6 C pz 187 6.225892 7 C pz 242 -6.041971 9 C s 45 -5.672782 2 N py 97 5.585239 4 C s Vector 216 Occ=0.000000D+00 E= 1.124586D+00 MO Center= 1.9D-01, 5.5D-01, 2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.298440 6 C s 126 -7.929870 5 C s 213 6.165633 8 C s 362 5.939620 13 C s 333 -4.528484 12 O s 97 4.337628 4 C s 215 4.292557 8 C py 275 4.225756 10 N s 449 4.137685 16 O s 14 4.098192 1 O s Vector 217 Occ=0.000000D+00 E= 1.132414D+00 MO Center= 1.1D-01, -9.7D-01, 1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.526180 7 C s 333 9.332125 12 O s 213 -8.953410 8 C s 391 -7.877270 14 N s 275 -7.297607 10 N s 160 6.990247 6 C px 162 6.963438 6 C pz 133 -5.579886 5 C pz 101 -5.495138 4 C s 187 -5.353870 7 C pz Vector 218 Occ=0.000000D+00 E= 1.135109D+00 MO Center= 3.7D-01, -1.3D+00, 5.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 13.766328 8 C s 275 -9.621009 10 N s 184 -7.563167 7 C s 219 -6.745710 8 C py 126 -6.085521 5 C s 304 5.408095 11 O s 185 4.549877 7 C px 391 4.278559 14 N s 187 4.156159 7 C pz 248 4.069839 9 C py Vector 219 Occ=0.000000D+00 E= 1.141757D+00 MO Center= 1.0D+00, 8.2D-01, 7.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 12.582784 15 O s 213 11.668985 8 C s 155 8.500176 6 C s 449 -8.230348 16 O s 126 -7.075199 5 C s 392 -6.634428 14 N px 43 -6.498675 2 N s 215 6.096421 8 C py 242 -5.968867 9 C s 187 5.069300 7 C pz Vector 220 Occ=0.000000D+00 E= 1.154623D+00 MO Center= 1.7D-01, 2.1D-01, 7.0D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 12.104344 16 O s 391 -10.569432 14 N s 362 4.827996 13 C s 190 4.692184 7 C py 394 -4.477342 14 N pz 14 4.247706 1 O s 155 4.181123 6 C s 97 -3.956994 4 C s 101 -3.831116 4 C s 186 -3.831119 7 C py Vector 221 Occ=0.000000D+00 E= 1.170516D+00 MO Center= -4.9D-01, 3.0D-01, -4.8D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 15.518877 8 C s 242 -10.813790 9 C s 43 -8.004312 2 N s 184 -6.793148 7 C s 275 -6.318047 10 N s 187 5.837395 7 C pz 358 -5.443261 13 C s 14 5.340538 1 O s 97 5.198535 4 C s 185 4.844349 7 C px Vector 222 Occ=0.000000D+00 E= 1.172946D+00 MO Center= 2.0D-01, -7.6D-01, 3.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 20.878814 13 C s 304 -13.899697 11 O s 101 -11.606630 4 C s 188 -9.886749 7 C s 190 9.287551 7 C py 213 8.531980 8 C s 391 8.499384 14 N s 333 8.367277 12 O s 276 8.233600 10 N px 191 -6.803269 7 C pz Vector 223 Occ=0.000000D+00 E= 1.177175D+00 MO Center= 7.1D-01, 9.6D-02, 9.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 12.139195 13 C s 213 -10.132091 8 C s 101 -9.705090 4 C s 155 -8.783341 6 C s 358 7.898859 13 C s 191 -7.689751 7 C pz 126 7.219732 5 C s 215 -6.594612 8 C py 420 -6.264488 15 O s 184 5.226864 7 C s Vector 224 Occ=0.000000D+00 E= 1.179868D+00 MO Center= 3.1D-01, 5.9D-01, -3.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 13.930628 13 C s 101 -10.856331 4 C s 242 10.864567 9 C s 72 10.563421 3 O s 14 -9.354738 1 O s 45 -8.822401 2 N py 213 -8.011406 8 C s 420 7.622330 15 O s 126 -7.050028 5 C s 99 6.445838 4 C py Vector 225 Occ=0.000000D+00 E= 1.191463D+00 MO Center= 4.6D-01, -6.6D-02, 5.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 12.122734 14 N s 242 -10.760878 9 C s 213 -6.690262 8 C s 449 -6.672082 16 O s 97 6.565137 4 C s 275 6.569395 10 N s 99 -6.168078 4 C py 244 -5.930571 9 C py 162 -5.055619 6 C pz 14 4.738483 1 O s Vector 226 Occ=0.000000D+00 E= 1.197323D+00 MO Center= 4.3D-01, 2.8D-01, 4.9D-01, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 18.226221 14 N s 213 -14.078393 8 C s 420 -10.834508 15 O s 242 9.303329 9 C s 72 8.997994 3 O s 43 -8.063335 2 N s 160 -7.666260 6 C px 162 -7.236453 6 C pz 362 7.180953 13 C s 45 -6.848578 2 N py Vector 227 Occ=0.000000D+00 E= 1.204709D+00 MO Center= 6.1D-01, 3.0D-01, 5.7D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 13.866374 14 N s 362 12.497455 13 C s 126 -9.481609 5 C s 420 -8.316162 15 O s 275 -8.084841 10 N s 213 7.105853 8 C s 101 -6.661025 4 C s 188 -6.393668 7 C s 14 -5.054837 1 O s 43 4.687680 2 N s Vector 228 Occ=0.000000D+00 E= 1.210762D+00 MO Center= 2.5D-01, 5.8D-02, 5.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 14.345791 14 N s 242 13.959511 9 C s 449 -13.134736 16 O s 43 -7.770071 2 N s 213 -6.897829 8 C s 394 4.732583 14 N pz 245 4.512770 9 C pz 392 -4.498664 14 N px 216 3.958262 8 C pz 72 3.866074 3 O s Vector 229 Occ=0.000000D+00 E= 1.215385D+00 MO Center= 4.2D-01, -2.7D-01, 4.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 20.751021 13 C s 213 -15.665227 8 C s 101 -15.473645 4 C s 391 -13.412585 14 N s 126 11.788246 5 C s 191 -10.291613 7 C pz 358 9.834731 13 C s 161 9.426358 6 C py 188 -8.661352 7 C s 420 8.606312 15 O s Vector 230 Occ=0.000000D+00 E= 1.226526D+00 MO Center= -9.9D-01, 1.3D-02, -1.1D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 14.594006 2 N s 242 -12.302268 9 C s 362 -7.981297 13 C s 104 7.135485 4 C pz 216 -6.814105 8 C pz 184 6.272964 7 C s 68 6.095802 3 O s 186 -6.065328 7 C py 214 -5.637380 8 C px 72 -5.486952 3 O s Vector 231 Occ=0.000000D+00 E= 1.233284D+00 MO Center= 2.0D-01, -3.5D-01, 4.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 14.797135 7 C s 242 -11.134871 9 C s 333 7.386516 12 O s 216 -6.336479 8 C pz 126 -5.832215 5 C s 157 5.250725 6 C py 191 4.727506 7 C pz 162 -4.613621 6 C pz 276 4.557496 10 N px 329 -3.958378 12 O s Vector 232 Occ=0.000000D+00 E= 1.241066D+00 MO Center= -1.0D-01, -5.7D-01, -2.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 17.956614 10 N s 362 -12.105837 13 C s 333 -9.808163 12 O s 219 9.531545 8 C py 190 -8.490460 7 C py 213 8.435074 8 C s 242 -8.473775 9 C s 101 8.036343 4 C s 449 7.827810 16 O s 358 -6.524121 13 C s Vector 233 Occ=0.000000D+00 E= 1.244498D+00 MO Center= 1.8D-01, -7.0D-02, 2.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.901852 2 N s 126 -7.149749 5 C s 72 -6.392259 3 O s 242 -6.360209 9 C s 162 5.684494 6 C pz 104 5.315339 4 C pz 103 -4.729101 4 C py 276 -4.720159 10 N px 333 -4.661441 12 O s 304 4.496500 11 O s Vector 234 Occ=0.000000D+00 E= 1.253359D+00 MO Center= -1.3D-01, -5.8D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 14.257639 10 N s 362 -12.960849 13 C s 304 -9.292265 11 O s 219 9.060954 8 C py 184 -8.674013 7 C s 101 7.670582 4 C s 190 -7.347520 7 C py 244 6.374354 9 C py 391 -6.100958 14 N s 155 5.906857 6 C s Vector 235 Occ=0.000000D+00 E= 1.263770D+00 MO Center= 1.9D-01, 2.4D-01, 5.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.713861 13 C s 213 -8.371539 8 C s 72 8.263011 3 O s 187 -7.834733 7 C pz 126 7.754318 5 C s 185 -6.391104 7 C px 420 -5.863311 15 O s 445 -5.766022 16 O s 216 -5.685588 8 C pz 449 5.362033 16 O s Vector 236 Occ=0.000000D+00 E= 1.268284D+00 MO Center= 4.6D-02, -2.3D-01, -9.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 16.065082 13 C s 126 -11.657628 5 C s 101 -10.108309 4 C s 72 -8.873746 3 O s 43 8.390512 2 N s 188 -7.160825 7 C s 184 -6.683673 7 C s 391 -6.611311 14 N s 191 -6.355237 7 C pz 358 5.749582 13 C s Vector 237 Occ=0.000000D+00 E= 1.280601D+00 MO Center= 3.7D-01, -1.3D+00, 6.6D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 13.484471 9 C s 362 -11.497650 13 C s 155 -10.431393 6 C s 304 -9.632242 11 O s 333 8.427857 12 O s 101 8.379263 4 C s 276 7.631920 10 N px 97 -7.576353 4 C s 191 7.547499 7 C pz 391 6.678401 14 N s Vector 238 Occ=0.000000D+00 E= 1.286562D+00 MO Center= 1.3D-01, -6.4D-01, 2.1D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 13.100546 10 N s 242 -10.033753 9 C s 362 9.093280 13 C s 358 9.030422 13 C s 155 8.418659 6 C s 219 7.413133 8 C py 333 -7.268574 12 O s 43 6.601134 2 N s 213 -5.987258 8 C s 101 -5.687910 4 C s Vector 239 Occ=0.000000D+00 E= 1.294380D+00 MO Center= -6.9D-02, -8.2D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 9.551962 11 O s 333 -9.181525 12 O s 276 -8.757278 10 N px 187 -8.091678 7 C pz 216 -7.740485 8 C pz 244 7.332679 9 C py 358 7.193810 13 C s 185 -6.912325 7 C px 184 6.677777 7 C s 14 6.579292 1 O s Vector 240 Occ=0.000000D+00 E= 1.302538D+00 MO Center= -1.0D+00, 4.4D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -15.648035 3 O s 14 15.381462 1 O s 45 13.066229 2 N py 68 7.836567 3 O s 333 7.737024 12 O s 46 7.131014 2 N pz 242 6.782211 9 C s 10 -6.493727 1 O s 219 -5.656128 8 C py 248 5.631734 9 C py Vector 241 Occ=0.000000D+00 E= 1.309764D+00 MO Center= -5.4D-01, 4.6D-01, -7.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 11.073464 2 N s 184 8.629976 7 C s 304 8.317711 11 O s 14 -7.742490 1 O s 97 -7.426907 4 C s 333 -5.859335 12 O s 186 5.814289 7 C py 213 5.379387 8 C s 68 5.265209 3 O s 10 5.133108 1 O s Vector 242 Occ=0.000000D+00 E= 1.318985D+00 MO Center= -3.6D-01, 2.7D-01, -6.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 8.032448 5 C s 244 -7.233800 9 C py 99 -6.673947 4 C py 97 6.626246 4 C s 14 -5.752059 1 O s 160 5.659685 6 C px 333 5.595604 12 O s 45 -5.507722 2 N py 72 5.409092 3 O s 329 -5.240125 12 O s Vector 243 Occ=0.000000D+00 E= 1.325579D+00 MO Center= 6.2D-01, -3.3D-01, 8.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 13.276576 13 C s 101 -8.648100 4 C s 190 6.179815 7 C py 188 -5.487180 7 C s 155 -5.228727 6 C s 191 -4.747507 7 C pz 304 4.470615 11 O s 159 4.424930 6 C s 445 -4.099437 16 O s 189 -3.705434 7 C px Vector 244 Occ=0.000000D+00 E= 1.335665D+00 MO Center= 6.3D-02, 1.6D-01, 1.1D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -10.053432 6 C s 242 -9.512707 9 C s 126 9.324217 5 C s 99 -7.407383 4 C py 304 6.828195 11 O s 362 6.499404 13 C s 184 5.107071 7 C s 101 -4.956625 4 C s 358 4.796063 13 C s 333 -4.756849 12 O s Vector 245 Occ=0.000000D+00 E= 1.354881D+00 MO Center= 1.5D-02, 2.1D-02, 8.8D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 15.267217 13 C s 184 10.649705 7 C s 391 -10.099055 14 N s 155 -9.382736 6 C s 101 -9.152704 4 C s 14 6.718361 1 O s 45 6.197396 2 N py 188 -6.224052 7 C s 190 6.138604 7 C py 248 6.004773 9 C py Vector 246 Occ=0.000000D+00 E= 1.364821D+00 MO Center= 2.5D-02, 5.7D-02, 4.4D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 11.264975 13 C s 43 -10.151777 2 N s 213 -9.975958 8 C s 275 8.620469 10 N s 97 8.057878 4 C s 101 -7.218134 4 C s 72 6.813379 3 O s 219 6.145900 8 C py 103 6.065342 4 C py 104 -5.546327 4 C pz Vector 247 Occ=0.000000D+00 E= 1.370436D+00 MO Center= 8.5D-02, -7.7D-01, 4.2D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 16.369425 13 C s 186 12.749993 7 C py 97 11.897820 4 C s 216 11.617214 8 C pz 155 -11.484220 6 C s 101 -10.729355 4 C s 244 -10.094922 9 C py 214 9.346830 8 C px 157 8.266021 6 C py 188 -7.179397 7 C s Vector 248 Occ=0.000000D+00 E= 1.391139D+00 MO Center= 4.0D-02, 1.5D-01, -2.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 9.782674 14 N s 155 -5.752020 6 C s 99 -4.610791 4 C py 162 -4.014530 6 C pz 244 -3.770880 9 C py 160 -3.517352 6 C px 161 -2.769880 6 C py 358 -2.740259 13 C s 213 -2.725098 8 C s 219 -2.688054 8 C py Vector 249 Occ=0.000000D+00 E= 1.395590D+00 MO Center= -4.6D-01, -4.4D-01, -3.6D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 7.420010 13 C s 184 6.324812 7 C s 216 -5.984350 8 C pz 244 5.928934 9 C py 214 -5.285025 8 C px 101 -4.658105 4 C s 97 -4.510588 4 C s 68 -3.438906 3 O s 358 3.335952 13 C s 190 3.162805 7 C py Vector 250 Occ=0.000000D+00 E= 1.409488D+00 MO Center= -2.3D-01, -1.2D-01, -3.5D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 12.863057 8 C s 184 -10.061701 7 C s 391 7.321082 14 N s 99 -5.588649 4 C py 242 -4.999130 9 C s 155 -4.879714 6 C s 126 4.555685 5 C s 129 -4.387279 5 C pz 244 -3.873005 9 C py 98 -3.425414 4 C px Vector 251 Occ=0.000000D+00 E= 1.414174D+00 MO Center= 1.3D-01, -2.6D-03, 2.4D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 20.680537 9 C s 213 -12.447974 8 C s 126 -10.387644 5 C s 155 10.268491 6 C s 184 -9.796852 7 C s 97 -9.011022 4 C s 99 6.133684 4 C py 216 6.147488 8 C pz 245 5.757845 9 C pz 243 4.903706 9 C px Vector 252 Occ=0.000000D+00 E= 1.421956D+00 MO Center= 2.6D-01, -7.0D-01, 4.0D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 14.250759 4 C s 184 13.802779 7 C s 242 -12.219627 9 C s 213 -10.670145 8 C s 126 8.005787 5 C s 99 -7.008005 4 C py 244 -6.871387 9 C py 155 -5.157599 6 C s 333 -3.763755 12 O s 275 3.489691 10 N s Vector 253 Occ=0.000000D+00 E= 1.450985D+00 MO Center= 4.1D-01, -3.9D-01, 4.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.676791 4 C s 184 -5.171102 7 C s 216 4.144401 8 C pz 244 -3.969550 9 C py 214 3.814656 8 C px 362 -3.566289 13 C s 304 -3.473155 11 O s 416 -2.820942 15 O s 155 2.763210 6 C s 39 -2.696679 2 N s Vector 254 Occ=0.000000D+00 E= 1.458566D+00 MO Center= 5.7D-01, -2.5D-01, 8.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 18.768376 9 C s 184 12.071619 7 C s 213 -11.535080 8 C s 126 -10.256554 5 C s 157 7.131406 6 C py 186 5.877264 7 C py 99 4.961618 4 C py 215 -4.393637 8 C py 97 -3.957699 4 C s 362 -3.410859 13 C s Vector 255 Occ=0.000000D+00 E= 1.462928D+00 MO Center= 6.1D-01, -3.1D-01, 7.4D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 14.515269 5 C s 184 -12.722385 7 C s 213 10.457894 8 C s 155 -5.205532 6 C s 216 4.720373 8 C pz 244 -4.505249 9 C py 97 -4.240033 4 C s 214 4.080956 8 C px 185 3.389832 7 C px 187 3.359065 7 C pz Vector 256 Occ=0.000000D+00 E= 1.481907D+00 MO Center= 2.8D-02, -6.6D-01, 2.9D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 15.774853 5 C s 155 -13.092337 6 C s 242 -8.939558 9 C s 97 -6.074823 4 C s 213 5.205095 8 C s 271 4.399245 10 N s 362 -3.865580 13 C s 128 -3.713761 5 C py 391 3.203226 14 N s 329 -2.900724 12 O s Vector 257 Occ=0.000000D+00 E= 1.486359D+00 MO Center= 1.9D-01, 4.7D-01, 3.1D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 -16.598151 5 C s 97 15.492030 4 C s 242 -11.195195 9 C s 184 9.443113 7 C s 157 9.353876 6 C py 391 8.620809 14 N s 155 -6.981327 6 C s 186 6.521316 7 C py 449 -5.188303 16 O s 93 -4.759467 4 C s Vector 258 Occ=0.000000D+00 E= 1.491182D+00 MO Center= 1.8D-01, -2.6D-01, 1.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 16.398771 4 C s 242 -14.353026 9 C s 213 11.098882 8 C s 126 -9.349050 5 C s 155 4.385234 6 C s 275 -3.960138 10 N s 191 3.717744 7 C pz 93 -3.540881 4 C s 101 3.337326 4 C s 43 -3.137348 2 N s Vector 259 Occ=0.000000D+00 E= 1.494683D+00 MO Center= 9.5D-03, 5.5D-01, 1.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 10.425448 4 C s 362 -9.504248 13 C s 126 -7.810299 5 C s 101 7.237219 4 C s 358 -6.778540 13 C s 188 4.723267 7 C s 354 4.204478 13 C s 155 4.181529 6 C s 191 3.849927 7 C pz 387 3.570667 14 N s Vector 260 Occ=0.000000D+00 E= 1.503688D+00 MO Center= 5.7D-01, 4.9D-01, 4.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.126229 7 C s 391 -5.896551 14 N s 157 5.720119 6 C py 186 4.816800 7 C py 126 -4.299363 5 C s 97 4.124469 4 C s 362 3.823475 13 C s 420 3.512436 15 O s 387 -2.978299 14 N s 487 -2.406929 19 H s Vector 261 Occ=0.000000D+00 E= 1.517085D+00 MO Center= 3.4D-01, 4.0D-02, 4.0D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.113250 7 C s 213 -15.864097 8 C s 155 -9.811342 6 C s 126 9.581218 5 C s 358 -9.602079 13 C s 97 -7.955242 4 C s 242 7.457274 9 C s 362 -7.326025 13 C s 391 -5.971940 14 N s 215 -5.287749 8 C py Vector 262 Occ=0.000000D+00 E= 1.527045D+00 MO Center= 2.6D-01, 4.4D-01, 2.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.199725 13 C s 391 7.418077 14 N s 242 -7.087443 9 C s 155 -6.325833 6 C s 101 -6.025454 4 C s 157 5.118297 6 C py 358 5.022192 13 C s 191 -4.737758 7 C pz 188 -4.555898 7 C s 271 4.529192 10 N s Vector 263 Occ=0.000000D+00 E= 1.542222D+00 MO Center= 3.5D-01, -2.3D-01, 5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 15.215745 8 C s 97 12.204022 4 C s 184 -10.676522 7 C s 155 7.369121 6 C s 387 -7.341695 14 N s 126 -6.946347 5 C s 242 -5.562829 9 C s 39 -3.993550 2 N s 245 -2.871087 9 C pz 191 -2.793485 7 C pz Vector 264 Occ=0.000000D+00 E= 1.556269D+00 MO Center= 4.0D-01, -1.4D+00, 7.7D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 3.958796 4 C s 242 -3.955453 9 C s 187 -3.272576 7 C pz 361 -3.204087 13 C pz 184 -2.927726 7 C s 477 2.859721 18 H s 476 2.726176 18 H s 185 -2.559228 7 C px 391 -2.343982 14 N s 158 2.177018 6 C pz Vector 265 Occ=0.000000D+00 E= 1.567090D+00 MO Center= 3.3D-01, 3.9D-01, 3.5D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 21.543305 6 C s 242 -18.512107 9 C s 184 -17.376225 7 C s 358 14.047087 13 C s 213 13.313766 8 C s 97 10.787587 4 C s 126 -9.400612 5 C s 362 6.718639 13 C s 186 -5.682141 7 C py 354 -5.344942 13 C s Vector 266 Occ=0.000000D+00 E= 1.575832D+00 MO Center= 1.7D-01, -1.4D+00, 5.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 9.865397 7 C s 213 -9.752190 8 C s 216 -8.370253 8 C pz 244 7.390728 9 C py 214 -7.021902 8 C px 187 -6.184009 7 C pz 185 -6.074044 7 C px 186 -5.664588 7 C py 271 -5.026161 10 N s 97 -4.677777 4 C s Vector 267 Occ=0.000000D+00 E= 1.588009D+00 MO Center= 4.0D-03, -3.0D-02, 2.8D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.563468 13 C s 362 5.786655 13 C s 126 -5.017177 5 C s 271 -4.571742 10 N s 242 4.328885 9 C s 215 -3.977653 8 C py 186 3.130692 7 C py 160 -2.930500 6 C px 391 2.892994 14 N s 101 -2.763751 4 C s Vector 268 Occ=0.000000D+00 E= 1.607405D+00 MO Center= 7.2D-01, -2.2D-01, 6.9D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.280348 9 C s 358 10.215755 13 C s 97 -9.965428 4 C s 213 -9.511919 8 C s 362 9.202481 13 C s 155 -7.317665 6 C s 101 -5.959497 4 C s 215 -4.651557 8 C py 188 -4.477137 7 C s 186 4.172560 7 C py Vector 269 Occ=0.000000D+00 E= 1.616754D+00 MO Center= -5.2D-01, -1.2D+00, -3.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 8.640525 10 N s 362 -7.792473 13 C s 358 -7.548693 13 C s 186 -6.823200 7 C py 215 6.611761 8 C py 216 -4.362941 8 C pz 245 -4.329944 9 C pz 190 -3.921081 7 C py 104 3.851821 4 C pz 467 -3.761431 17 H s Vector 270 Occ=0.000000D+00 E= 1.619081D+00 MO Center= 3.4D-01, -1.0D+00, 7.1D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 12.419694 13 C s 186 -7.017575 7 C py 157 -6.967796 6 C py 184 -6.923654 7 C s 39 -6.574871 2 N s 387 6.379848 14 N s 358 5.468722 13 C s 99 4.974876 4 C py 155 4.732486 6 C s 162 -4.601309 6 C pz Vector 271 Occ=0.000000D+00 E= 1.644090D+00 MO Center= 2.8D-01, 3.7D-02, 1.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.705037 8 C s 391 6.436222 14 N s 126 6.266153 5 C s 155 -5.634186 6 C s 39 5.188960 2 N s 387 -5.019470 14 N s 97 -3.629667 4 C s 158 3.573881 6 C pz 99 -3.485068 4 C py 271 3.339406 10 N s Vector 272 Occ=0.000000D+00 E= 1.652681D+00 MO Center= 3.9D-01, -3.5D-01, 6.5D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.595451 14 N s 242 5.544517 9 C s 391 -5.547176 14 N s 126 -4.774053 5 C s 271 -4.791486 10 N s 186 4.102440 7 C py 157 3.520778 6 C py 97 -3.120816 4 C s 158 -3.092677 6 C pz 184 3.076385 7 C s Vector 273 Occ=0.000000D+00 E= 1.669822D+00 MO Center= -4.8D-01, 2.9D-01, -6.5D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.033781 8 C s 362 -7.992250 13 C s 184 -6.723505 7 C s 275 -4.910997 10 N s 391 -4.474942 14 N s 155 3.637993 6 C s 101 3.521957 4 C s 188 3.404390 7 C s 187 2.969072 7 C pz 219 -2.951410 8 C py Vector 274 Occ=0.000000D+00 E= 1.676373D+00 MO Center= 2.2D-01, 2.1D-01, 3.6D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.411648 7 C s 362 7.215143 13 C s 271 -5.703312 10 N s 187 -4.948681 7 C pz 215 -4.488079 8 C py 354 3.912161 13 C s 162 -3.760581 6 C pz 391 3.365002 14 N s 213 -3.282397 8 C s 387 -3.281254 14 N s Vector 275 Occ=0.000000D+00 E= 1.701880D+00 MO Center= -2.3D-01, -1.7D-01, -3.8D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 8.150017 7 C s 215 -7.099309 8 C py 242 4.965946 9 C s 271 -4.620302 10 N s 186 4.347077 7 C py 155 -3.812592 6 C s 213 -3.518469 8 C s 39 3.384010 2 N s 157 3.131578 6 C py 354 2.947134 13 C s Vector 276 Occ=0.000000D+00 E= 1.750340D+00 MO Center= -4.7D-01, -5.4D-01, -4.4D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -8.276686 8 C s 184 8.017828 7 C s 155 -6.421174 6 C s 187 -4.986792 7 C pz 185 -4.137661 7 C px 216 -4.146032 8 C pz 97 -4.092919 4 C s 126 3.784005 5 C s 214 -3.660955 8 C px 39 3.292786 2 N s Vector 277 Occ=0.000000D+00 E= 1.752995D+00 MO Center= 8.9D-02, 5.8D-01, 3.2D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.978320 6 C s 362 4.234119 13 C s 387 3.773461 14 N s 126 -3.445459 5 C s 97 -3.320366 4 C s 129 -3.298465 5 C pz 184 -2.474153 7 C s 101 -2.166923 4 C s 127 -2.121875 5 C px 213 2.114659 8 C s Vector 278 Occ=0.000000D+00 E= 1.783418D+00 MO Center= -2.1D-02, -7.8D-03, -7.9D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 5.482118 4 C py 215 5.141210 8 C py 387 -5.138861 14 N s 39 -4.857002 2 N s 186 -4.532487 7 C py 42 -3.784416 2 N pz 271 3.752376 10 N s 362 3.628943 13 C s 126 3.195981 5 C s 101 -2.990986 4 C s Vector 279 Occ=0.000000D+00 E= 1.798637D+00 MO Center= 4.9D-01, 3.7D-01, 5.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 12.279325 6 C s 184 -9.800007 7 C s 97 6.866462 4 C s 215 6.869204 8 C py 358 6.744274 13 C s 126 -6.646421 5 C s 391 -5.698192 14 N s 242 -5.261486 9 C s 271 5.129153 10 N s 362 4.772114 13 C s Vector 280 Occ=0.000000D+00 E= 1.815629D+00 MO Center= 6.0D-01, -6.7D-02, 7.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.327717 7 C s 215 -6.562732 8 C py 213 -6.385145 8 C s 271 -5.335135 10 N s 187 -4.928405 7 C pz 155 -4.772447 6 C s 242 4.287534 9 C s 185 -4.129552 7 C px 126 3.283295 5 C s 97 -3.222886 4 C s Vector 281 Occ=0.000000D+00 E= 1.822735D+00 MO Center= -2.4D-01, 1.3D-01, -1.8D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 8.543298 14 N s 158 -6.462186 6 C pz 100 -5.397838 4 C pz 156 -4.848370 6 C px 98 -4.223280 4 C px 39 -3.974820 2 N s 358 -3.669455 13 C s 187 3.355491 7 C pz 273 -3.307846 10 N py 185 3.099088 7 C px Vector 282 Occ=0.000000D+00 E= 1.845391D+00 MO Center= 4.9D-01, 4.3D-02, 6.3D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 6.899052 8 C py 358 -5.936528 13 C s 391 5.368610 14 N s 362 -5.241330 13 C s 242 -4.759037 9 C s 126 4.153950 5 C s 273 3.809491 10 N py 387 -3.699612 14 N s 187 3.632518 7 C pz 155 -3.376623 6 C s Vector 283 Occ=0.000000D+00 E= 1.850695D+00 MO Center= -5.3D-01, -4.7D-01, -6.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 12.953125 7 C s 213 -8.420743 8 C s 187 -7.282770 7 C pz 214 -5.863779 8 C px 216 -5.886860 8 C pz 185 -5.493444 7 C px 155 -5.324109 6 C s 387 -5.210249 14 N s 158 5.119776 6 C pz 100 4.587510 4 C pz Vector 284 Occ=0.000000D+00 E= 1.865414D+00 MO Center= -7.9D-01, 1.0D+00, -1.1D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 11.021085 9 C s 126 -5.558340 5 C s 216 5.148737 8 C pz 186 4.544419 7 C py 41 -4.360327 2 N py 157 4.250570 6 C py 214 4.100525 8 C px 99 3.769729 4 C py 391 -3.605445 14 N s 10 -3.549548 1 O s Vector 285 Occ=0.000000D+00 E= 1.886592D+00 MO Center= 5.3D-01, 4.8D-01, 5.7D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 -6.748504 10 N s 391 -6.602362 14 N s 39 6.360887 2 N s 362 -6.131850 13 C s 242 -6.076548 9 C s 216 -5.672594 8 C pz 387 5.446960 14 N s 214 -5.219967 8 C px 157 -4.631327 6 C py 186 -4.139564 7 C py Vector 286 Occ=0.000000D+00 E= 1.892546D+00 MO Center= -3.6D-01, -8.0D-01, -3.1D-01, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 12.436203 10 N s 157 6.609712 6 C py 99 -6.416603 4 C py 275 -5.802907 10 N s 184 5.706900 7 C s 244 -5.420373 9 C py 129 -4.901354 5 C pz 362 4.700798 13 C s 186 4.032718 7 C py 213 -3.845425 8 C s Vector 287 Occ=0.000000D+00 E= 1.903974D+00 MO Center= -2.9D-01, 3.8D-01, -4.9D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 13.245038 2 N s 244 6.852165 9 C py 216 -6.147846 8 C pz 100 6.103594 4 C pz 358 5.624445 13 C s 214 -5.397193 8 C px 98 5.243924 4 C px 126 -5.018083 5 C s 43 -4.606872 2 N s 187 -4.453093 7 C pz Vector 288 Occ=0.000000D+00 E= 1.940012D+00 MO Center= 3.5D-01, 2.9D-01, 3.9D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 18.781845 7 C s 157 13.022497 6 C py 271 -12.827546 10 N s 39 12.022683 2 N s 186 10.135126 7 C py 155 -8.762453 6 C s 215 -8.327532 8 C py 99 -7.170998 4 C py 362 -7.030908 13 C s 129 -5.970881 5 C pz Vector 289 Occ=0.000000D+00 E= 1.970784D+00 MO Center= -5.4D-01, 2.4D-01, -7.8D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 16.378886 9 C s 99 7.878421 4 C py 215 -6.375730 8 C py 126 -6.239835 5 C s 213 -6.178047 8 C s 97 -5.007565 4 C s 216 4.051242 8 C pz 245 4.041564 9 C pz 158 -3.859958 6 C pz 243 3.768596 9 C px Vector 290 Occ=0.000000D+00 E= 1.992024D+00 MO Center= 1.9D-01, 6.9D-01, 1.2D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.206877 2 N s 126 7.125928 5 C s 157 -6.278168 6 C py 158 5.829261 6 C pz 271 5.525318 10 N s 362 -5.539354 13 C s 186 -4.790341 7 C py 101 4.766374 4 C s 387 -4.408026 14 N s 184 -3.926390 7 C s Vector 291 Occ=0.000000D+00 E= 2.029040D+00 MO Center= 1.6D-01, -9.9D-01, 3.2D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 6.947784 13 C s 101 -4.613656 4 C s 271 -4.510008 10 N s 242 4.305882 9 C s 201 -4.262133 7 C dyy 354 4.026752 13 C s 387 -3.782023 14 N s 230 3.629523 8 C dyy 188 -3.495830 7 C s 213 -3.219988 8 C s Vector 292 Occ=0.000000D+00 E= 2.046017D+00 MO Center= -6.8D-01, -4.4D-01, -7.5D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.244566 2 N s 271 -5.782685 10 N s 184 4.964217 7 C s 387 -4.168804 14 N s 158 3.371347 6 C pz 180 -3.354245 7 C s 213 -3.289867 8 C s 215 -3.040556 8 C py 358 -2.996084 13 C s 362 -2.912643 13 C s Vector 293 Occ=0.000000D+00 E= 2.071575D+00 MO Center= -1.3D+00, 1.8D+00, -1.9D+00, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.213654 9 C s 99 3.949437 4 C py 244 2.469208 9 C py 126 -2.312237 5 C s 98 2.207057 4 C px 129 2.126398 5 C pz 157 -1.934586 6 C py 362 -1.837447 13 C s 213 -1.351475 8 C s 215 -1.317445 8 C py Vector 294 Occ=0.000000D+00 E= 2.095771D+00 MO Center= -3.7D-01, -2.0D+00, -1.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 8.208988 9 C s 216 4.852751 8 C pz 126 -4.149409 5 C s 214 3.621678 8 C px 184 -2.847723 7 C s 99 2.744559 4 C py 187 2.237938 7 C pz 185 2.204543 7 C px 245 2.046174 9 C pz 358 -2.041819 13 C s Vector 295 Occ=0.000000D+00 E= 2.103376D+00 MO Center= 2.7D-01, -6.2D-01, 5.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.948735 7 C s 186 -3.227175 7 C py 216 -3.145629 8 C pz 391 2.934504 14 N s 39 -2.484062 2 N s 214 -2.212891 8 C px 185 -2.125123 7 C px 213 -2.128532 8 C s 172 2.065550 6 C dyy 358 -1.936225 13 C s Vector 296 Occ=0.000000D+00 E= 2.137398D+00 MO Center= 8.9D-01, 8.5D-01, 8.2D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.114055 7 C s 213 -3.621316 8 C s 126 -2.970448 5 C s 466 2.947232 17 H s 362 2.715601 13 C s 214 -2.436532 8 C px 187 -2.409425 7 C pz 216 -2.367410 8 C pz 244 2.327497 9 C py 230 2.224692 8 C dyy Vector 297 Occ=0.000000D+00 E= 2.154700D+00 MO Center= -6.0D-02, 4.0D-02, -3.0D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.514816 2 N s 387 -6.684807 14 N s 242 -6.018918 9 C s 184 5.748816 7 C s 157 5.371843 6 C py 99 -4.251231 4 C py 271 3.927940 10 N s 97 3.746644 4 C s 115 2.996969 4 C dyz 391 2.996688 14 N s Vector 298 Occ=0.000000D+00 E= 2.207826D+00 MO Center= 4.1D-01, 5.5D-02, 2.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 5.626920 14 N s 184 -5.102233 7 C s 155 4.989733 6 C s 466 4.471057 17 H s 362 -4.041996 13 C s 101 3.774550 4 C s 172 -3.528208 6 C dyy 258 -3.331526 9 C dxz 242 -3.299835 9 C s 115 -3.247740 4 C dyz Vector 299 Occ=0.000000D+00 E= 2.226360D+00 MO Center= 1.1D+00, 7.1D-01, 1.1D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.360179 6 C s 202 2.198182 7 C dyz 466 2.162757 17 H s 186 -2.056628 7 C py 230 2.029043 8 C dyy 358 -2.029785 13 C s 402 1.848512 14 N dxy 275 1.806313 10 N s 258 -1.724761 9 C dxz 173 1.649461 6 C dyz Vector 300 Occ=0.000000D+00 E= 2.235691D+00 MO Center= -8.3D-01, 4.9D-01, -1.2D+00, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 191 3.189796 7 C pz 271 -3.157875 10 N s 184 -2.770588 7 C s 101 2.702036 4 C s 362 -2.424671 13 C s 387 2.336775 14 N s 162 -2.134838 6 C pz 189 2.114595 7 C px 157 -2.003062 6 C py 161 -1.949824 6 C py Vector 301 Occ=0.000000D+00 E= 2.249849D+00 MO Center= 4.9D-01, -4.3D-02, 1.1D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 4.248681 14 N s 213 -3.615115 8 C s 242 3.094993 9 C s 362 -2.890571 13 C s 387 2.894905 14 N s 101 2.529021 4 C s 202 -2.266178 7 C dyz 170 -2.128039 6 C dxy 173 -2.052771 6 C dyz 133 1.994203 5 C pz Vector 302 Occ=0.000000D+00 E= 2.273913D+00 MO Center= -3.4D-01, -1.0D+00, -2.6D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 5.794791 14 N s 271 4.988359 10 N s 466 4.600050 17 H s 230 4.563345 8 C dyy 258 -3.525376 9 C dxz 288 -3.137879 10 N dyy 285 -3.074979 10 N dxx 261 -2.880543 9 C dzz 238 -2.793754 9 C s 267 -2.752517 10 N s Vector 303 Occ=0.000000D+00 E= 2.311714D+00 MO Center= 1.0D+00, 7.1D-01, 1.2D+00, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 9.820293 14 N s 162 -8.004916 6 C pz 362 7.741270 13 C s 391 7.011349 14 N s 160 -6.788534 6 C px 401 -4.348101 14 N dxx 190 4.154326 7 C py 383 -3.908733 14 N s 406 -3.880073 14 N dzz 242 -3.859935 9 C s Vector 304 Occ=0.000000D+00 E= 2.337856D+00 MO Center= -6.1D-01, 1.2D-01, -7.9D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 6.006956 13 C s 39 -5.002452 2 N s 271 4.560737 10 N s 101 -4.366767 4 C s 184 -4.241787 7 C s 191 -3.834592 7 C pz 126 3.670453 5 C s 56 2.718739 2 N dyy 157 -2.658436 6 C py 188 -2.540688 7 C s Vector 305 Occ=0.000000D+00 E= 2.449275D+00 MO Center= -4.6D-01, -3.3D-01, -4.8D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.125526 7 C s 271 5.070247 10 N s 180 -3.811703 7 C s 114 3.740949 4 C dyy 172 3.664034 6 C dyy 358 -3.658046 13 C s 155 -3.497827 6 C s 39 3.479607 2 N s 391 3.445409 14 N s 97 -3.240642 4 C s Vector 306 Occ=0.000000D+00 E= 2.480659D+00 MO Center= -9.1D-01, -9.5D-01, -7.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 5.687382 12 O s 39 -4.311963 2 N s 275 4.131358 10 N s 271 -4.030730 10 N s 10 3.916798 1 O s 68 3.476327 3 O s 300 2.585077 11 O s 43 2.420957 2 N s 330 2.387707 12 O px 445 2.087256 16 O s Vector 307 Occ=0.000000D+00 E= 2.492960D+00 MO Center= 2.2D-01, -1.9D+00, 1.9D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 7.742832 11 O s 273 3.972256 10 N py 275 3.895118 10 N s 362 -3.774101 13 C s 97 -3.287209 4 C s 155 -3.238023 6 C s 202 -3.171972 7 C dyz 126 3.016505 5 C s 173 -2.959689 6 C dyz 199 -2.942107 7 C dxy Vector 308 Occ=0.000000D+00 E= 2.503457D+00 MO Center= -1.3D+00, 4.8D-01, -1.7D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.052278 13 C s 10 -6.333401 1 O s 101 -6.082758 4 C s 39 5.856658 2 N s 329 5.312813 12 O s 68 -4.769367 3 O s 191 -4.524390 7 C pz 43 -4.362710 2 N s 188 -3.971241 7 C s 190 3.531921 7 C py Vector 309 Occ=0.000000D+00 E= 2.514956D+00 MO Center= 8.0D-01, 1.1D+00, 1.0D+00, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 445 6.042580 16 O s 416 -4.894118 15 O s 388 3.838802 14 N px 390 -3.257581 14 N pz 68 3.068088 3 O s 448 -2.817581 16 O pz 417 2.653201 15 O px 41 -2.488316 2 N py 420 -2.451381 15 O s 449 2.417785 16 O s Vector 310 Occ=0.000000D+00 E= 2.531988D+00 MO Center= -1.9D-01, -3.7D-01, -4.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.993747 7 C s 300 -4.837354 11 O s 329 4.628801 12 O s 416 4.412159 15 O s 272 4.378770 10 N px 155 -4.190411 6 C s 68 4.033659 3 O s 213 -3.721871 8 C s 41 -3.556324 2 N py 10 -2.925591 1 O s Vector 311 Occ=0.000000D+00 E= 2.550859D+00 MO Center= -6.6D-01, 1.3D+00, -9.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 7.335125 3 O s 10 -6.313602 1 O s 41 -6.168817 2 N py 126 -5.140045 5 C s 155 4.387963 6 C s 184 -4.254146 7 C s 99 4.016638 4 C py 445 -3.788891 16 O s 70 -3.558527 3 O py 42 -3.440441 2 N pz Vector 312 Occ=0.000000D+00 E= 2.577110D+00 MO Center= 9.2D-01, 3.7D-01, 9.5D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 -6.023750 15 O s 387 5.688748 14 N s 162 5.008882 6 C pz 445 -5.028621 16 O s 242 -4.600702 9 C s 160 4.499961 6 C px 329 3.757820 12 O s 43 3.390781 2 N s 417 3.361018 15 O px 99 -2.966437 4 C py Vector 313 Occ=0.000000D+00 E= 2.607435D+00 MO Center= -4.8D-02, 3.6D-01, -1.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -4.338156 17 H s 391 4.020133 14 N s 260 3.533096 9 C dyz 155 3.436572 6 C s 115 3.340597 4 C dyz 184 -3.293488 7 C s 216 2.939753 8 C pz 258 2.853551 9 C dxz 238 2.676068 9 C s 257 2.615942 9 C dxy Vector 314 Occ=0.000000D+00 E= 2.644932D+00 MO Center= 1.1D+00, 9.5D-01, 1.3D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 12.848542 14 N s 155 5.318146 6 C s 184 -4.495913 7 C s 420 -4.319873 15 O s 449 -3.627171 16 O s 416 3.174165 15 O s 445 3.100346 16 O s 160 -2.512367 6 C px 186 -2.464941 7 C py 403 -2.433235 14 N dxz Vector 315 Occ=0.000000D+00 E= 2.660342D+00 MO Center= 1.9D-01, -2.1D-02, 1.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 2.866120 6 C s 416 -2.353552 15 O s 388 2.252216 14 N px 445 2.211864 16 O s 184 -1.997831 7 C s 186 -1.750965 7 C py 242 -1.608822 9 C s 213 1.550523 8 C s 219 1.556415 8 C py 417 1.417670 15 O px Vector 316 Occ=0.000000D+00 E= 2.664376D+00 MO Center= -5.1D-01, -2.2D+00, -1.8D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.450291 10 N s 219 3.337064 8 C py 184 -2.993885 7 C s 333 -2.951738 12 O s 273 2.701927 10 N py 215 2.399642 8 C py 391 -2.409397 14 N s 304 -2.370665 11 O s 238 2.300208 9 C s 271 2.284573 10 N s Vector 317 Occ=0.000000D+00 E= 2.704117D+00 MO Center= -1.1D+00, 1.4D+00, -1.7D+00, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 5.581135 2 N s 126 -3.328896 5 C s 362 -3.285120 13 C s 122 3.049739 5 C s 114 -2.980162 4 C dyy 14 -2.959919 1 O s 39 2.875168 2 N s 57 2.832403 2 N dyz 101 2.597133 4 C s 115 -2.602478 4 C dyz Vector 318 Occ=0.000000D+00 E= 2.732470D+00 MO Center= 7.6D-01, -9.5D-01, 1.2D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 4.485366 5 C s 184 -4.320530 7 C s 39 -3.241932 2 N s 157 -3.152342 6 C py 445 3.029899 16 O s 496 -2.891322 20 H s 390 -2.862598 14 N pz 160 -2.825388 6 C px 449 2.728990 16 O s 162 -2.518944 6 C pz Vector 319 Occ=0.000000D+00 E= 2.868076D+00 MO Center= 2.1D-02, 2.1D-01, -1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.342513 9 C s 213 -2.548700 8 C s 391 -2.335744 14 N s 387 2.242827 14 N s 420 2.160121 15 O s 476 -2.130363 18 H s 215 -1.953283 8 C py 275 -1.618114 10 N s 157 -1.535960 6 C py 245 1.518820 9 C pz Vector 320 Occ=0.000000D+00 E= 2.889769D+00 MO Center= -6.3D-01, 6.7D-03, -7.7D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.067718 10 N s 97 2.625718 4 C s 271 2.534365 10 N s 39 -2.114149 2 N s 43 -1.980883 2 N s 213 -1.817297 8 C s 244 -1.763536 9 C py 304 -1.725896 11 O s 219 1.287208 8 C py 333 -1.285750 12 O s Vector 321 Occ=0.000000D+00 E= 2.899227D+00 MO Center= 4.4D-01, -5.2D-01, 7.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 5.532026 13 C s 476 3.373141 18 H s 213 3.218825 8 C s 387 -3.148140 14 N s 101 -2.949351 4 C s 157 2.735707 6 C py 186 2.521060 7 C py 187 2.491017 7 C pz 242 -2.428299 9 C s 188 -2.297946 7 C s Vector 322 Occ=0.000000D+00 E= 2.936727D+00 MO Center= 6.2D-01, -3.1D-01, 9.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.076842 9 C s 387 3.090056 14 N s 358 -2.609599 13 C s 476 -2.588021 18 H s 391 -2.405936 14 N s 213 -2.184265 8 C s 39 -2.081048 2 N s 275 -2.067582 10 N s 304 1.939992 11 O s 215 -1.844294 8 C py Vector 323 Occ=0.000000D+00 E= 2.964343D+00 MO Center= 3.2D-01, -1.8D-01, 4.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 2.718157 13 C s 420 1.920275 15 O s 101 -1.582316 4 C s 188 -1.236202 7 C s 392 -1.222154 14 N px 155 -1.214471 6 C s 242 -1.149343 9 C s 43 1.126863 2 N s 191 -1.087813 7 C pz 152 -0.962476 6 C px Vector 324 Occ=0.000000D+00 E= 3.044044D+00 MO Center= 2.3D-02, -3.6D-02, 6.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.652996 9 C s 213 -3.580896 8 C s 45 -2.923136 2 N py 72 2.735228 3 O s 14 -2.677670 1 O s 155 -2.451699 6 C s 248 -2.234148 9 C py 362 -2.155352 13 C s 99 1.979432 4 C py 103 1.863567 4 C py Vector 325 Occ=0.000000D+00 E= 3.084807D+00 MO Center= -6.8D-02, -7.5D-01, 5.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 9.922338 9 C s 362 -9.456804 13 C s 275 7.288596 10 N s 213 -6.625218 8 C s 101 5.657485 4 C s 97 -5.324687 4 C s 188 4.182785 7 C s 333 -3.939123 12 O s 215 -3.459834 8 C py 155 -3.395518 6 C s Vector 326 Occ=0.000000D+00 E= 3.118611D+00 MO Center= 9.7D-03, 4.0D-01, 5.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.690781 9 C s 358 -1.814280 13 C s 184 1.780126 7 C s 362 -1.756497 13 C s 449 -1.746303 16 O s 97 -1.505550 4 C s 329 1.374830 12 O s 155 -1.261216 6 C s 243 1.216019 9 C px 445 -1.173222 16 O s Vector 327 Occ=0.000000D+00 E= 3.121472D+00 MO Center= 8.2D-02, -3.2D-01, 2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 3.493901 10 N s 391 -2.289223 14 N s 304 -2.214291 11 O s 271 2.087250 10 N s 496 2.089164 20 H s 242 -1.785002 9 C s 155 1.764080 6 C s 420 1.767692 15 O s 362 1.713753 13 C s 333 -1.666290 12 O s Vector 328 Occ=0.000000D+00 E= 3.138574D+00 MO Center= -1.8D-02, -5.0D-01, 5.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 5.680149 4 C s 14 5.576092 1 O s 242 -5.412858 9 C s 358 5.060484 13 C s 43 -4.529957 2 N s 184 -4.293982 7 C s 362 -3.848256 13 C s 10 -3.762099 1 O s 304 -3.359506 11 O s 101 3.042030 4 C s Vector 329 Occ=0.000000D+00 E= 3.155243D+00 MO Center= 6.6D-01, -1.4D+00, 9.6D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 6.085021 11 O s 213 -4.871747 8 C s 300 -4.729782 11 O s 275 -3.515834 10 N s 391 3.000822 14 N s 362 -2.671098 13 C s 242 2.520795 9 C s 157 -2.312753 6 C py 277 2.266790 10 N py 219 -2.163655 8 C py Vector 330 Occ=0.000000D+00 E= 3.193791D+00 MO Center= -2.8D-01, 9.1D-01, -5.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 10.024969 2 N s 72 -8.944908 3 O s 68 6.739984 3 O s 391 -4.508062 14 N s 103 -3.484645 4 C py 45 3.452851 2 N py 242 -3.341599 9 C s 333 3.327120 12 O s 104 3.011489 4 C pz 420 2.980753 15 O s Vector 331 Occ=0.000000D+00 E= 3.198350D+00 MO Center= 1.2D+00, 1.6D-01, 9.7D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 9.222587 15 O s 416 -6.676966 15 O s 43 -6.515258 2 N s 449 -5.344978 16 O s 392 -4.291785 14 N px 72 4.136421 3 O s 275 3.691703 10 N s 68 -3.525146 3 O s 445 3.278976 16 O s 394 2.906115 14 N pz Vector 332 Occ=0.000000D+00 E= 3.205890D+00 MO Center= 8.9D-02, 3.3D-01, -4.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 5.082531 3 O s 184 4.182373 7 C s 391 3.940275 14 N s 14 -3.734446 1 O s 45 -3.507633 2 N py 420 -3.249207 15 O s 416 3.157963 15 O s 68 -3.076890 3 O s 155 -2.947384 6 C s 242 2.851205 9 C s Vector 333 Occ=0.000000D+00 E= 3.216851D+00 MO Center= 2.9D-01, 1.2D+00, 1.2D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 449 -9.235909 16 O s 445 8.536514 16 O s 72 -5.687686 3 O s 362 4.971372 13 C s 68 4.840191 3 O s 43 4.573037 2 N s 191 -3.529377 7 C pz 101 -3.369055 4 C s 392 -3.149865 14 N px 391 3.101453 14 N s Vector 334 Occ=0.000000D+00 E= 3.226959D+00 MO Center= 6.5D-01, -2.1D-02, 6.0D-01, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 6.861584 15 O s 416 -5.814954 15 O s 449 -5.513141 16 O s 445 4.443860 16 O s 333 -4.095461 12 O s 329 3.223469 12 O s 304 3.128992 11 O s 392 -3.070184 14 N px 394 2.882233 14 N pz 300 -2.670212 11 O s Vector 335 Occ=0.000000D+00 E= 3.228490D+00 MO Center= 6.9D-02, -1.0D+00, 3.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 9.616402 12 O s 329 -7.004100 12 O s 304 -6.598307 11 O s 420 5.945820 15 O s 276 5.785952 10 N px 416 -5.678889 15 O s 449 -4.945915 16 O s 300 3.861852 11 O s 392 -3.558690 14 N px 10 3.342140 1 O s Vector 336 Occ=0.000000D+00 E= 3.239480D+00 MO Center= -4.9D-01, -7.7D-03, -4.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.785734 1 O s 333 -6.795389 12 O s 275 6.577872 10 N s 72 -6.402201 3 O s 329 5.910624 12 O s 184 -5.087306 7 C s 45 4.901689 2 N py 10 -4.819436 1 O s 97 4.568708 4 C s 242 -4.259401 9 C s Vector 337 Occ=0.000000D+00 E= 3.243856D+00 MO Center= -7.5D-02, 1.6D-01, -7.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 6.283784 9 C s 14 6.024142 1 O s 72 -5.517541 3 O s 97 -5.057267 4 C s 10 -4.557158 1 O s 391 4.162384 14 N s 445 4.162286 16 O s 213 -4.071725 8 C s 45 4.016656 2 N py 68 3.917510 3 O s Vector 338 Occ=0.000000D+00 E= 3.264843D+00 MO Center= -7.4D-01, 2.9D-01, -1.2D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.326153 1 O s 10 -6.975797 1 O s 72 -5.350044 3 O s 333 4.811091 12 O s 304 -4.657124 11 O s 242 4.355200 9 C s 68 4.143670 3 O s 184 3.855303 7 C s 45 3.681041 2 N py 133 3.603749 5 C pz Vector 339 Occ=0.000000D+00 E= 3.294012D+00 MO Center= -1.2D-01, -9.7D-01, -9.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 -8.010624 11 O s 275 7.886751 10 N s 300 6.662640 11 O s 14 -5.364579 1 O s 184 -5.038759 7 C s 391 4.442600 14 N s 219 4.297062 8 C py 10 3.803559 1 O s 445 3.626942 16 O s 358 -3.455856 13 C s Vector 340 Occ=0.000000D+00 E= 3.302583D+00 MO Center= 7.4D-02, -1.7D-01, 5.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 5.980714 11 O s 304 -5.796336 11 O s 275 5.664501 10 N s 219 2.930910 8 C py 155 2.392099 6 C s 186 -1.829701 7 C py 242 -1.806099 9 C s 276 1.804999 10 N px 184 -1.715937 7 C s 14 -1.662920 1 O s Vector 341 Occ=0.000000D+00 E= 3.316157D+00 MO Center= 1.7D-01, -3.0D-01, 3.2D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.778610 9 C s 304 -3.864186 11 O s 333 3.638385 12 O s 213 -3.518483 8 C s 97 -3.267293 4 C s 72 -3.166797 3 O s 276 2.860322 10 N px 162 -2.732142 6 C pz 215 -2.699715 8 C py 300 2.694212 11 O s Vector 342 Occ=0.000000D+00 E= 3.329096D+00 MO Center= 2.4D-01, -5.4D-01, 5.3D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 5.815700 11 O s 43 4.343129 2 N s 333 -4.069244 12 O s 155 -4.046628 6 C s 300 -4.002131 11 O s 186 3.895069 7 C py 362 3.872288 13 C s 276 -3.497876 10 N px 10 2.813664 1 O s 126 -2.815094 5 C s Vector 343 Occ=0.000000D+00 E= 3.350440D+00 MO Center= -2.7D-01, -8.6D-02, -3.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.230840 2 N s 242 -5.795117 9 C s 358 4.463843 13 C s 14 -3.547437 1 O s 10 3.089676 1 O s 187 -3.090498 7 C pz 362 2.946164 13 C s 333 -2.676789 12 O s 391 -2.579068 14 N s 213 -2.448106 8 C s Vector 344 Occ=0.000000D+00 E= 3.370027D+00 MO Center= -1.4D-01, 2.2D-01, -2.3D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.702011 2 N s 126 -5.718920 5 C s 213 4.807212 8 C s 72 -3.079348 3 O s 68 2.579676 3 O s 14 -2.505578 1 O s 104 2.517978 4 C pz 242 -2.356772 9 C s 10 2.319845 1 O s 157 2.071118 6 C py Vector 345 Occ=0.000000D+00 E= 3.390365D+00 MO Center= 2.9D-01, -6.7D-01, 3.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.846526 7 C s 242 5.841484 9 C s 358 -5.140893 13 C s 97 -3.550116 4 C s 391 -3.316180 14 N s 486 2.788690 19 H s 275 -2.558623 10 N s 496 2.378314 20 H s 215 -2.365538 8 C py 333 2.228486 12 O s Vector 346 Occ=0.000000D+00 E= 3.404193D+00 MO Center= 2.5D-01, -4.1D-01, 4.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 3.620245 2 N s 187 -2.755667 7 C pz 391 -2.500608 14 N s 184 2.444992 7 C s 126 -2.394001 5 C s 104 2.041469 4 C pz 14 -1.921487 1 O s 242 -1.859684 9 C s 300 1.834175 11 O s 133 -1.792458 5 C pz Vector 347 Occ=0.000000D+00 E= 3.429600D+00 MO Center= 6.2D-01, -2.9D-01, 8.4D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 8.003374 13 C s 213 6.686799 8 C s 126 -6.493957 5 C s 97 6.051134 4 C s 184 -6.031141 7 C s 186 4.994246 7 C py 391 4.565864 14 N s 358 4.155642 13 C s 157 3.947680 6 C py 162 -3.958990 6 C pz Vector 348 Occ=0.000000D+00 E= 3.446048D+00 MO Center= 1.2D-01, -1.9D-01, 2.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.749360 9 C s 362 3.902604 13 C s 329 -3.147468 12 O s 126 -2.847555 5 C s 101 -2.514427 4 C s 486 2.266284 19 H s 68 2.179036 3 O s 99 2.085375 4 C py 275 -2.018857 10 N s 191 -1.826865 7 C pz Vector 349 Occ=0.000000D+00 E= 3.470169D+00 MO Center= 2.5D-01, -5.7D-01, 3.9D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 9.573785 8 C s 358 -7.719493 13 C s 362 -6.465195 13 C s 187 5.929345 7 C pz 185 5.075255 7 C px 101 4.684406 4 C s 214 4.348833 8 C px 216 4.233641 8 C pz 184 -3.713345 7 C s 391 2.949544 14 N s Vector 350 Occ=0.000000D+00 E= 3.490224D+00 MO Center= 9.7D-03, 1.7D-01, -3.2D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 2.422480 4 C py 244 2.296630 9 C py 213 1.782129 8 C s 98 1.687736 4 C px 126 -1.430119 5 C s 362 -1.434980 13 C s 100 1.413195 4 C pz 127 1.337191 5 C px 242 1.331769 9 C s 155 -1.300030 6 C s Vector 351 Occ=0.000000D+00 E= 3.510665D+00 MO Center= 1.3D-01, -3.5D-02, 2.2D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.965123 8 C s 99 3.440650 4 C py 126 -2.940003 5 C s 244 2.807729 9 C py 100 2.783759 4 C pz 275 -2.712550 10 N s 98 2.502936 4 C px 129 2.178975 5 C pz 245 -2.113054 9 C pz 300 -2.108373 11 O s Vector 352 Occ=0.000000D+00 E= 3.526684D+00 MO Center= 8.3D-02, -4.9D-01, 2.4D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.544175 8 C s 97 5.296636 4 C s 126 -4.930537 5 C s 242 -4.739823 9 C s 184 -4.317337 7 C s 155 4.006608 6 C s 187 3.287733 7 C pz 215 3.007511 8 C py 358 -2.915066 13 C s 466 -2.829397 17 H s Vector 353 Occ=0.000000D+00 E= 3.551550D+00 MO Center= 8.3D-02, -5.4D-01, 1.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.710805 5 C s 184 4.696967 7 C s 358 -4.344872 13 C s 97 -3.213424 4 C s 187 3.129525 7 C pz 100 -2.832829 4 C pz 155 -2.682878 6 C s 98 -2.417572 4 C px 259 -2.027125 9 C dyy 260 1.966609 9 C dyz Vector 354 Occ=0.000000D+00 E= 3.574092D+00 MO Center= 6.5D-02, -3.4D-01, 1.9D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.664651 4 C s 242 -4.305695 9 C s 275 2.785009 10 N s 126 -2.232942 5 C s 215 2.079186 8 C py 213 1.818654 8 C s 244 -1.805735 9 C py 333 -1.742081 12 O s 185 1.715128 7 C px 157 1.636386 6 C py Vector 355 Occ=0.000000D+00 E= 3.580077D+00 MO Center= -4.1D-02, 2.6D-01, -8.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.612444 7 C s 213 -6.144798 8 C s 126 5.555555 5 C s 97 -4.983785 4 C s 242 4.196089 9 C s 245 3.499009 9 C pz 155 -3.325407 6 C s 100 -3.126949 4 C pz 215 -2.874450 8 C py 157 2.520391 6 C py Vector 356 Occ=0.000000D+00 E= 3.600757D+00 MO Center= 6.3D-03, -3.1D-01, 8.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.070236 8 C s 242 -5.535109 9 C s 187 4.390283 7 C pz 184 -4.078745 7 C s 215 3.708575 8 C py 358 -3.457920 13 C s 97 3.255552 4 C s 185 3.157654 7 C px 155 2.647058 6 C s 126 -2.553508 5 C s Vector 357 Occ=0.000000D+00 E= 3.613190D+00 MO Center= -5.2D-02, -2.3D-01, 3.6D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.943196 7 C s 213 -5.838078 8 C s 126 5.527545 5 C s 97 -4.949153 4 C s 242 4.880150 9 C s 155 -4.648377 6 C s 245 2.989997 9 C pz 243 2.888282 9 C px 100 -2.796286 4 C pz 157 2.565841 6 C py Vector 358 Occ=0.000000D+00 E= 3.625633D+00 MO Center= 3.7D-01, 1.6D-01, 4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 7.851652 13 C s 126 7.650125 5 C s 213 -6.293087 8 C s 155 -5.754836 6 C s 362 5.500397 13 C s 187 -5.333760 7 C pz 186 4.739580 7 C py 215 -4.712085 8 C py 97 -3.994215 4 C s 101 -3.683503 4 C s Vector 359 Occ=0.000000D+00 E= 3.629243D+00 MO Center= 3.7D-01, -5.2D-01, 5.6D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 2.411816 13 C s 486 -2.352216 19 H s 496 2.334357 20 H s 373 -2.276122 13 C dxy 126 -1.762766 5 C s 355 1.741919 13 C px 275 -1.626804 10 N s 155 1.601055 6 C s 359 1.593813 13 C px 260 -1.482307 9 C dyz Vector 360 Occ=0.000000D+00 E= 3.637055D+00 MO Center= 3.2D-01, 2.0D-01, 4.2D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 7.739716 13 C s 187 -5.454144 7 C pz 126 4.049604 5 C s 213 -4.059006 8 C s 155 -3.816488 6 C s 185 -3.799890 7 C px 186 3.765432 7 C py 215 -3.538385 8 C py 362 3.283433 13 C s 158 3.108471 6 C pz Vector 361 Occ=0.000000D+00 E= 3.667608D+00 MO Center= -1.9D-02, 9.4D-01, -2.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 12.334419 5 C s 97 -9.184951 4 C s 155 -6.984390 6 C s 128 -5.003043 5 C py 242 4.196666 9 C s 158 3.489048 6 C pz 244 2.859721 9 C py 99 2.739124 4 C py 156 2.716807 6 C px 100 -2.477907 4 C pz Vector 362 Occ=0.000000D+00 E= 3.670975D+00 MO Center= 6.6D-03, -7.7D-02, 2.8D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 4.397575 4 C s 242 -3.326614 9 C s 213 2.854368 8 C s 416 -2.788857 15 O s 184 -2.662953 7 C s 126 -2.183137 5 C s 445 2.189957 16 O s 486 1.520095 19 H s 388 1.475605 14 N px 191 -1.438732 7 C pz Vector 363 Occ=0.000000D+00 E= 3.716726D+00 MO Center= 4.8D-01, -8.1D-01, 7.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 6.501864 13 C s 358 4.438459 13 C s 184 -4.244557 7 C s 101 -4.035884 4 C s 391 -2.929506 14 N s 188 -2.751408 7 C s 361 -2.405689 13 C pz 157 -2.241620 6 C py 187 -2.076511 7 C pz 496 -1.991871 20 H s Vector 364 Occ=0.000000D+00 E= 3.722173D+00 MO Center= 2.4D-01, -2.2D-01, 3.3D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 4.830545 8 C s 184 -2.866620 7 C s 155 2.692545 6 C s 476 2.662233 18 H s 126 -2.296131 5 C s 242 -2.076588 9 C s 445 2.021513 16 O s 229 1.969442 8 C dxz 187 1.588524 7 C pz 244 1.589041 9 C py Vector 365 Occ=0.000000D+00 E= 3.750899D+00 MO Center= 2.6D-01, -2.6D-02, 3.6D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 6.473054 5 C s 155 -6.151648 6 C s 213 -5.728733 8 C s 242 5.022143 9 C s 362 4.681945 13 C s 184 4.332690 7 C s 97 -4.063715 4 C s 215 -3.965344 8 C py 101 -3.421645 4 C s 187 -3.380474 7 C pz Vector 366 Occ=0.000000D+00 E= 3.763131D+00 MO Center= 3.0D-01, -4.2D-01, 5.2D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.705433 9 C s 186 3.259091 7 C py 126 -2.824770 5 C s 358 2.829885 13 C s 466 -2.316659 17 H s 99 2.238358 4 C py 259 2.179579 9 C dyy 216 2.140213 8 C pz 275 2.009148 10 N s 213 -1.894153 8 C s Vector 367 Occ=0.000000D+00 E= 3.772963D+00 MO Center= 8.4D-02, -4.3D-02, 1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.701387 7 C s 213 -4.513861 8 C s 155 -4.003805 6 C s 126 3.012312 5 C s 186 2.888791 7 C py 158 2.823281 6 C pz 187 -2.833262 7 C pz 97 2.684993 4 C s 362 -2.632471 13 C s 156 2.587077 6 C px Vector 368 Occ=0.000000D+00 E= 3.789749D+00 MO Center= -5.7D-01, 1.1D+00, -9.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.854451 7 C s 213 -3.692410 8 C s 155 -2.977576 6 C s 97 -2.600231 4 C s 215 -2.488069 8 C py 126 2.367687 5 C s 242 2.320762 9 C s 186 2.038956 7 C py 245 1.936422 9 C pz 157 1.806707 6 C py Vector 369 Occ=0.000000D+00 E= 3.802124D+00 MO Center= 6.3D-02, -6.4D-01, 2.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.705881 7 C s 155 -4.216055 6 C s 213 -4.038046 8 C s 97 -3.567393 4 C s 126 3.569226 5 C s 242 3.049628 9 C s 215 -2.738188 8 C py 187 -2.372209 7 C pz 391 2.340034 14 N s 191 1.960087 7 C pz Vector 370 Occ=0.000000D+00 E= 3.835104D+00 MO Center= 3.4D-01, -8.3D-01, 5.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 7.177710 7 C s 213 -5.958540 8 C s 155 -4.523864 6 C s 242 4.528136 9 C s 215 -4.064362 8 C py 186 3.522871 7 C py 97 -3.254057 4 C s 191 3.197440 7 C pz 187 -2.825128 7 C pz 271 -2.787572 10 N s Vector 371 Occ=0.000000D+00 E= 3.877490D+00 MO Center= -2.9D-01, 3.8D-01, -4.4D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 4.947033 14 N s 113 -3.502223 4 C dxz 129 -2.248058 5 C pz 97 -2.191842 4 C s 420 -1.960502 15 O s 116 -1.885755 4 C dzz 144 1.835181 5 C dyz 172 1.825483 6 C dyy 151 1.791414 6 C s 466 -1.775061 17 H s Vector 372 Occ=0.000000D+00 E= 3.893879D+00 MO Center= 4.1D-01, -8.5D-01, 7.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 5.708622 13 C s 358 4.259387 13 C s 187 -3.258939 7 C pz 231 -2.709169 8 C dyz 101 -2.689622 4 C s 185 -2.701842 7 C px 216 -2.293399 8 C pz 180 1.905245 7 C s 188 -1.894505 7 C s 228 -1.898107 8 C dxy Vector 373 Occ=0.000000D+00 E= 3.909153D+00 MO Center= 1.2D+00, -1.4D+00, 1.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 3.729342 6 C s 157 -3.736343 6 C py 213 -3.425314 8 C s 186 -3.261758 7 C py 242 2.664811 9 C s 185 -2.251931 7 C px 187 -2.236779 7 C pz 184 -2.161455 7 C s 99 2.005334 4 C py 358 1.724947 13 C s Vector 374 Occ=0.000000D+00 E= 3.990382D+00 MO Center= 1.3D-01, -9.2D-01, 5.0D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 -6.325288 8 C s 184 6.196808 7 C s 126 4.098169 5 C s 155 -3.517466 6 C s 187 -3.431174 7 C pz 216 -3.261818 8 C pz 391 -3.207650 14 N s 185 -2.941682 7 C px 214 -2.778132 8 C px 101 -2.373569 4 C s Vector 375 Occ=0.000000D+00 E= 3.996339D+00 MO Center= -1.1D+00, -7.8D-01, -1.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 3.395236 8 C s 362 -3.403395 13 C s 101 2.853759 4 C s 184 -2.696950 7 C s 391 2.640326 14 N s 216 2.010700 8 C pz 187 1.962703 7 C pz 185 1.832831 7 C px 190 -1.744401 7 C py 188 1.637304 7 C s Vector 376 Occ=0.000000D+00 E= 4.003619D+00 MO Center= 1.3D+00, -1.7D+00, 1.6D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.044361 7 C s 391 -2.521336 14 N s 162 1.600881 6 C pz 242 -1.595272 9 C s 216 -1.536731 8 C pz 180 -1.346371 7 C s 304 1.315885 11 O s 202 1.259231 7 C dyz 361 -1.244033 13 C pz 126 -1.192599 5 C s Vector 377 Occ=0.000000D+00 E= 4.045100D+00 MO Center= -6.4D-02, -2.8D-01, -1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.832088 7 C s 213 -5.680231 8 C s 126 -4.659571 5 C s 242 4.166227 9 C s 157 3.908465 6 C py 186 3.763348 7 C py 362 3.562801 13 C s 101 -2.703141 4 C s 391 -2.370971 14 N s 115 -2.228425 4 C dyz Vector 378 Occ=0.000000D+00 E= 4.059432D+00 MO Center= 1.0D-01, -3.2D-01, 2.8D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 10.065043 5 C s 213 -8.546002 8 C s 97 -8.055889 4 C s 155 -6.687745 6 C s 362 6.483298 13 C s 184 6.201413 7 C s 101 -4.890421 4 C s 242 4.380512 9 C s 260 4.029804 9 C dyz 209 3.916860 8 C s Vector 379 Occ=0.000000D+00 E= 4.094979D+00 MO Center= -1.2D-01, 2.0D-02, -1.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 10.922163 9 C s 97 -7.543862 4 C s 238 -3.792247 9 C s 213 -3.253443 8 C s 466 2.737338 17 H s 155 2.594134 6 C s 261 -2.339674 9 C dzz 256 -2.301350 9 C dxx 362 -2.220779 13 C s 216 2.162058 8 C pz Vector 380 Occ=0.000000D+00 E= 4.114677D+00 MO Center= 1.4D-01, -7.2D-01, 4.9D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.506557 6 C s 391 -4.130171 14 N s 184 -3.519312 7 C s 215 2.997314 8 C py 93 2.899979 4 C s 114 2.792589 4 C dyy 242 -2.330220 9 C s 259 -2.326264 9 C dyy 200 -2.266491 7 C dxz 387 2.118766 14 N s Vector 381 Occ=0.000000D+00 E= 4.129977D+00 MO Center= 8.6D-01, -1.2D+00, 1.8D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 2.376174 4 C s 387 -2.114917 14 N s 126 -1.764614 5 C s 362 1.396764 13 C s 202 -1.078105 7 C dyz 359 0.932466 13 C px 115 -0.919945 4 C dyz 99 0.902496 4 C py 230 -0.894390 8 C dyy 365 -0.875274 13 C pz Vector 382 Occ=0.000000D+00 E= 4.171207D+00 MO Center= 1.1D+00, -4.6D-01, 1.5D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 157 3.814152 6 C py 387 3.701179 14 N s 186 2.925861 7 C py 155 -2.792878 6 C s 99 -2.359424 4 C py 184 2.346110 7 C s 129 -1.967391 5 C pz 362 -1.908483 13 C s 213 1.880973 8 C s 242 -1.842956 9 C s Vector 383 Occ=0.000000D+00 E= 4.182240D+00 MO Center= 1.9D-01, -2.0D-01, 2.1D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 466 -5.601144 17 H s 155 5.533060 6 C s 213 -5.233510 8 C s 258 4.460587 9 C dxz 238 3.644335 9 C s 151 -3.184834 6 C s 261 3.056609 9 C dzz 172 -2.759519 6 C dyy 260 2.757473 9 C dyz 256 2.536996 9 C dxx Vector 384 Occ=0.000000D+00 E= 4.207812D+00 MO Center= 1.0D+00, -1.5D+00, 1.3D+00, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 3.087448 7 C py 466 -2.175172 17 H s 244 -1.858682 9 C py 360 -1.739559 13 C py 242 -1.706238 9 C s 258 1.593516 9 C dxz 157 1.553434 6 C py 97 1.493887 4 C s 361 -1.463111 13 C pz 99 -1.378882 4 C py Vector 385 Occ=0.000000D+00 E= 4.250610D+00 MO Center= -3.6D-01, -6.1D-01, -3.9D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 8.038369 8 C s 242 -4.668004 9 C s 184 -4.356787 7 C s 362 -4.007913 13 C s 97 -2.512334 4 C s 101 2.388983 4 C s 155 2.354147 6 C s 244 2.201365 9 C py 391 -2.014769 14 N s 466 -1.858277 17 H s Vector 386 Occ=0.000000D+00 E= 4.272547D+00 MO Center= 5.5D-01, -1.0D-01, 7.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 -3.440866 14 N s 157 3.137350 6 C py 186 3.108232 7 C py 391 -2.726354 14 N s 216 2.504852 8 C pz 244 -2.055016 9 C py 112 -2.039198 4 C dxy 115 -2.010887 4 C dyz 214 2.018689 8 C px 173 -1.888441 6 C dyz Vector 387 Occ=0.000000D+00 E= 4.306740D+00 MO Center= 6.5D-01, -6.8D-01, 9.0D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 5.454609 13 C s 358 3.380845 13 C s 101 -2.607626 4 C s 391 -2.386028 14 N s 97 2.263217 4 C s 242 -2.236958 9 C s 188 -1.981127 7 C s 238 1.772083 9 C s 259 1.718270 9 C dyy 93 -1.571642 4 C s Vector 388 Occ=0.000000D+00 E= 4.311471D+00 MO Center= 3.0D-01, 5.2D-01, 3.5D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 4.094559 6 C s 213 -3.505446 8 C s 173 -2.798727 6 C dyz 209 2.729844 8 C s 180 -2.232143 7 C s 122 -2.138245 5 C s 238 -2.061715 9 C s 112 2.045627 4 C dxy 259 -2.049156 9 C dyy 115 1.980258 4 C dyz Vector 389 Occ=0.000000D+00 E= 4.321285D+00 MO Center= 1.4D+00, 7.6D-01, 1.6D+00, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 2.429363 8 C s 420 -2.220497 15 O s 391 1.975097 14 N s 173 1.925144 6 C dyz 384 1.633427 14 N px 155 -1.509129 6 C s 170 1.453153 6 C dxy 209 -1.358893 8 C s 230 -1.349120 8 C dyy 392 1.295572 14 N px Vector 390 Occ=0.000000D+00 E= 4.373238D+00 MO Center= 3.0D-01, -4.9D-01, 5.1D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 6.189649 7 C s 387 -3.931991 14 N s 186 3.737389 7 C py 155 -3.571122 6 C s 157 3.372097 6 C py 229 3.088883 8 C dxz 202 -2.822830 7 C dyz 180 -2.696760 7 C s 199 -2.579042 7 C dxy 122 -2.414098 5 C s Vector 391 Occ=0.000000D+00 E= 4.428748D+00 MO Center= -9.6D-01, 6.8D-01, -1.4D+00, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.489479 9 C s 213 -4.157739 8 C s 97 -4.051010 4 C s 260 3.148710 9 C dyz 244 2.739894 9 C py 99 2.669419 4 C py 362 2.543069 13 C s 115 2.312221 4 C dyz 259 -2.029316 9 C dyy 209 2.002668 8 C s Vector 392 Occ=0.000000D+00 E= 4.449698D+00 MO Center= 1.4D-01, -1.0D+00, 4.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 6.379499 13 C s 202 -4.840194 7 C dyz 213 -4.570007 8 C s 187 -4.468751 7 C pz 126 4.237790 5 C s 199 -4.133779 7 C dxy 185 -3.527203 7 C px 173 -3.289520 6 C dyz 354 -2.897664 13 C s 215 -2.737910 8 C py Vector 393 Occ=0.000000D+00 E= 4.463373D+00 MO Center= -7.5D-01, -1.0D+00, -7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 7.715384 13 C s 244 -5.791354 9 C py 186 5.116634 7 C py 216 5.095657 8 C pz 101 -4.703827 4 C s 99 -4.274462 4 C py 155 -3.819160 6 C s 214 3.725811 8 C px 213 -3.607363 8 C s 157 3.505867 6 C py Vector 394 Occ=0.000000D+00 E= 4.525601D+00 MO Center= 3.8D-01, -5.5D-01, 6.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 5.118987 7 C s 362 3.145405 13 C s 216 -2.852398 8 C pz 126 -2.708767 5 C s 391 2.564060 14 N s 244 2.525479 9 C py 214 -2.499733 8 C px 97 -2.190499 4 C s 186 -2.045482 7 C py 187 -2.017262 7 C pz Vector 395 Occ=0.000000D+00 E= 4.658408D+00 MO Center= -3.8D-01, 6.8D-01, -6.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 4.992720 13 C s 101 -4.004436 4 C s 184 3.848176 7 C s 238 -3.255513 9 C s 391 -2.953877 14 N s 259 -2.784529 9 C dyy 466 2.674173 17 H s 180 -2.548608 7 C s 202 -2.473941 7 C dyz 188 -2.428763 7 C s Vector 396 Occ=0.000000D+00 E= 4.679131D+00 MO Center= 1.2D-02, -4.9D-02, 2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 5.828655 9 C s 466 -4.717987 17 H s 258 4.424025 9 C dxz 260 3.539208 9 C dyz 230 -3.219942 8 C dyy 155 -2.896657 6 C s 186 2.883208 7 C py 115 2.806199 4 C dyz 257 2.633411 9 C dxy 112 2.313651 4 C dxy Vector 397 Occ=0.000000D+00 E= 4.765560D+00 MO Center= -5.8D-01, -9.8D-01, -5.3D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 -3.399257 13 C s 213 3.309647 8 C s 271 -3.228053 10 N s 39 2.231050 2 N s 230 2.045599 8 C dyy 187 1.815823 7 C pz 185 1.524217 7 C px 126 -1.449759 5 C s 101 1.414594 4 C s 180 -1.380354 7 C s Vector 398 Occ=0.000000D+00 E= 4.787727D+00 MO Center= 7.5D-01, 7.6D-01, 8.0D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.226033 9 C s 39 -2.288436 2 N s 173 -2.237242 6 C dyz 387 1.888019 14 N s 260 1.595065 9 C dyz 271 -1.493274 10 N s 466 -1.400964 17 H s 171 -1.355687 6 C dxz 202 -1.346479 7 C dyz 391 1.316253 14 N s Vector 399 Occ=0.000000D+00 E= 4.804933D+00 MO Center= -1.3D-01, 1.2D+00, -4.1D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 2.443065 9 C s 387 2.339146 14 N s 466 -1.759924 17 H s 358 1.601924 13 C s 97 -1.422230 4 C s 258 1.358617 9 C dxz 257 1.284500 9 C dxy 199 -1.218481 7 C dxy 230 -1.187796 8 C dyy 244 1.119290 9 C py Vector 400 Occ=0.000000D+00 E= 4.812446D+00 MO Center= 2.4D-01, 8.7D-01, 1.2D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.568595 2 N s 387 -1.802222 14 N s 242 -1.447468 9 C s 97 -1.334476 4 C s 362 -1.284623 13 C s 158 1.218239 6 C pz 271 1.102123 10 N s 391 -1.099325 14 N s 162 1.071810 6 C pz 156 1.042449 6 C px Vector 401 Occ=0.000000D+00 E= 4.820499D+00 MO Center= -1.2D+00, 1.4D+00, -1.8D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 -1.082803 9 C s 213 1.059659 8 C s 184 -0.850735 7 C s 52 0.805015 2 N dzz 47 -0.793937 2 N dxx 58 -0.695672 2 N dzz 53 0.678648 2 N dxx 387 0.681773 14 N s 98 -0.676966 4 C px 48 0.656899 2 N dxy Vector 402 Occ=0.000000D+00 E= 4.828771D+00 MO Center= 3.4D-01, 6.1D-01, 3.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 2.780874 14 N s 155 2.275657 6 C s 202 -1.533365 7 C dyz 126 -1.484595 5 C s 416 -1.286646 15 O s 271 1.223761 10 N s 199 -1.169792 7 C dxy 213 -1.156453 8 C s 354 -1.141327 13 C s 97 -1.100709 4 C s Vector 403 Occ=0.000000D+00 E= 4.859544D+00 MO Center= -4.3D-01, -1.9D+00, -1.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 3.099488 10 N s 184 -2.679910 7 C s 244 -2.586749 9 C py 126 2.291133 5 C s 97 2.049898 4 C s 215 1.782377 8 C py 39 -1.516374 2 N s 99 -1.367012 4 C py 98 -1.264739 4 C px 100 -1.215923 4 C pz Vector 404 Occ=0.000000D+00 E= 4.863739D+00 MO Center= -3.7D-01, -1.8D+00, -1.3D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.736676 9 C s 216 2.227949 8 C pz 184 -1.540801 7 C s 283 1.412300 10 N dyz 97 -1.401443 4 C s 99 1.341310 4 C py 214 1.287909 8 C px 362 1.242910 13 C s 215 -1.179593 8 C py 101 -1.163823 4 C s Vector 405 Occ=0.000000D+00 E= 4.903994D+00 MO Center= 8.5D-01, -7.0D-01, 1.2D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 2.918494 7 C s 358 2.557481 13 C s 242 -2.214258 9 C s 202 -2.188690 7 C dyz 354 -2.114289 13 C s 126 2.045099 5 C s 155 -1.973688 6 C s 200 1.963600 7 C dxz 101 -1.902059 4 C s 171 -1.890046 6 C dxz Vector 406 Occ=0.000000D+00 E= 4.957079D+00 MO Center= 1.8D+00, 1.3D+00, 1.9D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 1.979863 15 O s 449 -1.586449 16 O s 392 -1.491824 14 N px 401 1.107022 14 N dxx 160 1.096165 6 C px 394 0.970591 14 N pz 406 -0.916232 14 N dzz 405 -0.807292 14 N dyz 446 0.713754 16 O px 419 -0.703219 15 O pz Vector 407 Occ=0.000000D+00 E= 4.979032D+00 MO Center= 1.4D+00, 9.5D-01, 1.6D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 4.489216 7 C s 155 -2.669974 6 C s 126 -2.513631 5 C s 157 2.462041 6 C py 186 1.766360 7 C py 162 1.161359 6 C pz 304 1.014137 11 O s 213 -1.005200 8 C s 389 -1.008611 14 N py 402 0.969328 14 N dxy Vector 408 Occ=0.000000D+00 E= 4.998338D+00 MO Center= -8.9D-01, 1.6D+00, -1.3D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 1.511439 10 N s 43 1.415036 2 N s 333 -1.085497 12 O s 218 0.831867 8 C px 247 -0.822181 9 C px 65 -0.793300 3 O px 155 0.706286 6 C s 7 0.689793 1 O px 72 -0.666035 3 O s 104 0.657243 4 C pz Vector 409 Occ=0.000000D+00 E= 5.007578D+00 MO Center= -9.7D-01, 1.3D+00, -1.6D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.116734 2 N px 7 1.084871 1 O px 14 -0.976428 1 O s 45 -0.905648 2 N py 102 0.886962 4 C px 3 -0.862959 1 O px 133 -0.857622 5 C pz 131 -0.822246 5 C px 162 0.818989 6 C pz 219 0.773201 8 C py Vector 410 Occ=0.000000D+00 E= 5.010005D+00 MO Center= -1.3D+00, -1.3D+00, -1.0D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 2.389046 13 C s 190 1.863662 7 C py 101 -1.722696 4 C s 275 -1.660513 10 N s 126 1.530272 5 C s 72 1.471648 3 O s 219 -1.369734 8 C py 188 -1.240211 7 C s 45 -1.199097 2 N py 14 -1.184589 1 O s Vector 411 Occ=0.000000D+00 E= 5.016561D+00 MO Center= 4.3D-01, 2.0D+00, 4.2D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 2.182674 13 C s 101 -1.900338 4 C s 133 -1.472427 5 C pz 191 -1.419602 7 C pz 391 -1.406785 14 N s 162 1.291062 6 C pz 188 -1.199623 7 C s 190 1.193638 7 C py 159 1.078286 6 C s 449 0.862015 16 O s Vector 412 Occ=0.000000D+00 E= 5.023265D+00 MO Center= -1.0D+00, -4.9D-01, -1.1D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 2.609227 3 O s 126 2.411266 5 C s 45 -2.232645 2 N py 14 -2.184125 1 O s 333 -1.960801 12 O s 242 -1.923224 9 C s 186 -1.652748 7 C py 276 -1.492263 10 N px 216 -1.421723 8 C pz 304 1.401252 11 O s Vector 413 Occ=0.000000D+00 E= 5.039487D+00 MO Center= -2.6D-01, -2.3D+00, -2.5D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 3.321620 8 C py 275 3.188919 10 N s 248 -2.831662 9 C py 304 -2.503680 11 O s 45 -2.453773 2 N py 103 2.414941 4 C py 72 2.398429 3 O s 278 1.762463 10 N pz 14 -1.560473 1 O s 220 -1.441774 8 C pz Vector 414 Occ=0.000000D+00 E= 5.057669D+00 MO Center= 2.0D+00, 1.3D+00, 1.9D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 3.588507 13 C s 184 2.375783 7 C s 126 -2.023572 5 C s 101 -1.884534 4 C s 190 1.830547 7 C py 162 -1.800029 6 C pz 188 -1.802416 7 C s 391 1.340463 14 N s 160 -1.330761 6 C px 157 1.318902 6 C py Vector 415 Occ=0.000000D+00 E= 5.067500D+00 MO Center= -7.9D-01, -9.8D-01, -6.7D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 333 2.800204 12 O s 72 2.120421 3 O s 275 -2.104211 10 N s 45 -1.939409 2 N py 276 1.941788 10 N px 248 -1.675713 9 C py 466 -1.628692 17 H s 115 1.573937 4 C dyz 230 -1.496688 8 C dyy 260 1.420191 9 C dyz Vector 416 Occ=0.000000D+00 E= 5.079594D+00 MO Center= -3.5D-01, -1.2D+00, -1.7D-01, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 2.190609 13 C s 333 -1.939075 12 O s 276 -1.912425 10 N px 304 1.787190 11 O s 101 -1.501848 4 C s 133 -1.302353 5 C pz 189 -1.183849 7 C px 184 1.147578 7 C s 286 -1.152767 10 N dxy 191 -1.127115 7 C pz Vector 417 Occ=0.000000D+00 E= 5.097293D+00 MO Center= 4.3D-01, -1.2D+00, 6.0D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 219 2.188403 8 C py 126 1.983293 5 C s 275 1.585612 10 N s 199 -1.487129 7 C dxy 391 -1.292613 14 N s 358 1.264844 13 C s 157 -1.233524 6 C py 277 -1.177709 10 N py 248 -1.170426 9 C py 184 -1.025306 7 C s Vector 418 Occ=0.000000D+00 E= 5.112398D+00 MO Center= -1.2D+00, 9.8D-01, -1.8D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 6.934623 13 C s 101 -4.947111 4 C s 43 -3.905934 2 N s 14 3.289319 1 O s 191 -3.284047 7 C pz 190 3.136615 7 C py 188 -2.854684 7 C s 159 2.423444 6 C s 46 2.358080 2 N pz 104 -2.288683 4 C pz Vector 419 Occ=0.000000D+00 E= 5.124911D+00 MO Center= 3.2D-01, -6.4D-01, 7.0D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 186 1.620183 7 C py 153 1.589821 6 C py 391 1.525653 14 N s 212 1.488272 8 C pz 216 1.473241 8 C pz 157 1.359399 6 C py 182 1.347940 7 C py 230 -1.311712 8 C dyy 162 -1.292251 6 C pz 244 -1.291325 9 C py Vector 420 Occ=0.000000D+00 E= 5.148811D+00 MO Center= 6.6D-01, 1.4D-01, 1.3D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 6.101452 14 N s 387 -3.661927 14 N s 449 -2.589773 16 O s 162 -2.029045 6 C pz 304 -1.792179 11 O s 420 -1.718212 15 O s 184 1.661651 7 C s 275 1.604093 10 N s 160 -1.508571 6 C px 416 1.505019 15 O s Vector 421 Occ=0.000000D+00 E= 5.151851D+00 MO Center= 1.2D-01, -1.2D+00, 2.4D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 4.093510 14 N s 275 -3.421924 10 N s 162 -2.967875 6 C pz 160 -2.408441 6 C px 387 -2.081762 14 N s 304 2.056445 11 O s 39 -2.007967 2 N s 260 1.990383 9 C dyz 215 1.827701 8 C py 219 -1.815889 8 C py Vector 422 Occ=0.000000D+00 E= 5.161929D+00 MO Center= 1.8D+00, 7.0D-01, 1.5D+00, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 3.396771 14 N s 420 -2.132527 15 O s 387 -2.016628 14 N s 388 1.398697 14 N px 445 1.388352 16 O s 405 -1.368700 14 N dyz 158 1.288583 6 C pz 392 1.248308 14 N px 401 1.209768 14 N dxx 126 1.195021 5 C s Vector 423 Occ=0.000000D+00 E= 5.219092D+00 MO Center= -1.0D-01, 1.7D-01, -1.2D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 7.554877 14 N s 39 5.495946 2 N s 242 -4.785211 9 C s 271 4.586419 10 N s 387 -3.553054 14 N s 362 2.981401 13 C s 275 -2.711683 10 N s 99 -2.611682 4 C py 420 -2.366970 15 O s 449 -2.275655 16 O s Vector 424 Occ=0.000000D+00 E= 5.281780D+00 MO Center= 6.9D-01, -6.1D-01, 1.1D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 202 2.891838 7 C dyz 387 -2.571357 14 N s 39 2.510457 2 N s 391 2.464727 14 N s 155 -2.273872 6 C s 200 1.848234 7 C dxz 212 -1.842922 8 C pz 216 -1.806064 8 C pz 173 1.795033 6 C dyz 244 1.791388 9 C py Vector 425 Occ=0.000000D+00 E= 5.325794D+00 MO Center= -6.2D-01, -5.3D-01, -6.6D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.695269 10 N s 39 -6.902960 2 N s 184 -6.719438 7 C s 215 4.631922 8 C py 213 4.483239 8 C s 186 -3.497517 7 C py 155 3.136468 6 C s 157 -2.887530 6 C py 43 2.762491 2 N s 209 -2.764563 8 C s Vector 426 Occ=0.000000D+00 E= 5.441001D+00 MO Center= -9.6D-01, -2.7D-01, -1.1D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.706735 5 C s 358 2.530456 13 C s 286 -2.307972 10 N dxy 228 -1.803291 8 C dxy 231 -1.711851 8 C dyz 289 -1.673924 10 N dyz 187 -1.521012 7 C pz 56 -1.320283 2 N dyy 113 1.300810 4 C dxz 57 1.264554 2 N dyz Vector 427 Occ=0.000000D+00 E= 5.454751D+00 MO Center= -6.1D-01, -1.9D+00, -5.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 215 3.077432 8 C py 273 2.700064 10 N py 242 -2.608078 9 C s 271 2.538846 10 N s 387 -2.100114 14 N s 288 1.723234 10 N dyy 213 1.703958 8 C s 287 -1.568683 10 N dxz 228 -1.483965 8 C dxy 219 1.466687 8 C py Vector 428 Occ=0.000000D+00 E= 5.513982D+00 MO Center= -1.1D+00, 8.2D-01, -1.6D+00, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.574755 7 C s 57 -2.836548 2 N dyz 100 2.219571 4 C pz 215 -2.132305 8 C py 362 -1.953997 13 C s 39 1.857360 2 N s 54 -1.857550 2 N dxy 42 1.764494 2 N pz 273 -1.698341 10 N py 41 -1.610476 2 N py Vector 429 Occ=0.000000D+00 E= 5.558348D+00 MO Center= -2.8D-01, 1.7D-01, -3.8D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 2.795787 14 N s 238 -2.533589 9 C s 231 -2.280750 8 C dyz 286 -2.210357 10 N dxy 114 1.944362 4 C dyy 466 1.893372 17 H s 242 1.867906 9 C s 228 -1.850022 8 C dxy 258 -1.844905 9 C dxz 115 -1.700992 4 C dyz Vector 430 Occ=0.000000D+00 E= 5.598183D+00 MO Center= 7.1D-01, 5.3D-01, 8.1D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 3.833659 14 N s 391 -2.940700 14 N s 403 2.547118 14 N dxz 151 -2.450277 6 C s 362 -2.353928 13 C s 231 2.278332 8 C dyz 115 2.172198 4 C dyz 187 2.053950 7 C pz 172 -1.996615 6 C dyy 228 1.996026 8 C dxy Vector 431 Occ=0.000000D+00 E= 6.193973D+00 MO Center= 1.8D+00, 1.4D+00, 2.0D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 3.659600 14 N s 383 -2.229518 14 N s 401 -1.640254 14 N dxx 413 -1.462506 15 O px 406 -1.312188 14 N dzz 242 -1.244293 9 C s 444 -1.211536 16 O pz 155 -1.143028 6 C s 404 -1.076412 14 N dyy 430 1.062983 15 O dxx Vector 432 Occ=0.000000D+00 E= 6.225218D+00 MO Center= -6.5D-01, -2.6D+00, -3.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.556000 10 N s 229 1.859040 8 C dxz 267 -1.725542 10 N s 285 -1.609154 10 N dxx 126 1.393365 5 C s 184 1.398372 7 C s 238 -1.378784 9 C s 269 1.369906 10 N py 155 -1.260409 6 C s 287 -1.239626 10 N dxz Vector 433 Occ=0.000000D+00 E= 6.254703D+00 MO Center= -1.5D+00, 1.5D+00, -2.2D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.124065 2 N s 362 -1.791584 13 C s 35 -1.652622 2 N s 56 -1.458296 2 N dyy 114 1.461003 4 C dyy 57 -1.447996 2 N dyz 9 1.363294 1 O pz 43 -1.307091 2 N s 115 1.298718 4 C dyz 112 1.281406 4 C dxy Vector 434 Occ=0.000000D+00 E= 6.370351D+00 MO Center= 1.5D+00, 7.9D-01, 1.7D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 384 1.844910 14 N px 386 -1.349046 14 N pz 413 1.332011 15 O px 449 1.272295 16 O s 388 1.255931 14 N px 420 -1.201329 15 O s 430 -1.142303 15 O dxx 444 -1.110503 16 O pz 445 1.093662 16 O s 416 -1.020483 15 O s Vector 435 Occ=0.000000D+00 E= 6.371492D+00 MO Center= -3.5D-01, -2.0D+00, -2.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 268 1.878194 10 N px 286 -1.524373 10 N dxy 326 1.161387 12 O px 333 1.144007 12 O s 304 -1.127749 11 O s 272 1.100043 10 N px 270 1.037024 10 N pz 315 1.010659 11 O dxy 345 0.963327 12 O dxz 289 -0.953379 10 N dyz Vector 436 Occ=0.000000D+00 E= 6.393395D+00 MO Center= -1.4D+00, 1.9D+00, -2.1D+00, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 2.183622 2 N py 66 1.722733 3 O py 41 1.571141 2 N py 242 -1.500011 9 C s 85 -1.462199 3 O dyy 72 -1.413466 3 O s 99 -1.328844 4 C py 56 1.229871 2 N dyy 14 1.185094 1 O s 68 -1.091135 3 O s Vector 437 Occ=0.000000D+00 E= 6.703249D+00 MO Center= 2.0D+00, 1.5D+00, 2.2D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 454 1.178258 16 O dxy 428 -0.866461 15 O dyz 160 0.722671 6 C px 362 -0.703122 13 C s 162 0.675299 6 C pz 455 -0.623696 16 O dxz 186 -0.587228 7 C py 460 -0.572584 16 O dxy 429 0.544249 15 O dzz 427 -0.538279 15 O dyy Vector 438 Occ=0.000000D+00 E= 6.711857D+00 MO Center= -1.5D+00, 2.4D+00, -2.2D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.942546 1 O dxy 76 0.739100 3 O dxx 81 -0.731750 3 O dzz 78 0.633496 3 O dxz 39 0.621328 2 N s 22 -0.511095 1 O dyz 43 0.503358 2 N s 242 -0.448386 9 C s 25 -0.445925 1 O dxy 82 -0.361765 3 O dxx Vector 439 Occ=0.000000D+00 E= 6.731800D+00 MO Center= -1.4D+00, -2.0D+00, -1.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 341 1.175835 12 O dyz 184 1.041437 7 C s 271 -0.948994 10 N s 275 -0.906869 10 N s 338 -0.711630 12 O dxy 215 -0.681572 8 C py 347 -0.575808 12 O dyz 19 -0.519951 1 O dxy 242 0.481359 9 C s 214 -0.463686 8 C px Vector 440 Occ=0.000000D+00 E= 6.733415D+00 MO Center= -1.7D+00, 7.7D-01, -2.2D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.099763 1 O dxy 244 0.925674 9 C py 99 0.907778 4 C py 184 0.727590 7 C s 242 0.674334 9 C s 216 -0.656313 8 C pz 275 -0.656933 10 N s 341 0.643199 12 O dyz 97 -0.635997 4 C s 214 -0.627002 8 C px Vector 441 Occ=0.000000D+00 E= 6.753168D+00 MO Center= 1.9D+00, 1.5D+00, 2.2D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 1.261593 13 C s 428 -0.875534 15 O dyz 388 0.865150 14 N px 416 -0.731674 15 O s 445 0.700941 16 O s 101 -0.677685 4 C s 358 0.615912 13 C s 390 -0.604469 14 N pz 457 0.607138 16 O dyz 454 0.603805 16 O dxy Vector 442 Occ=0.000000D+00 E= 6.769475D+00 MO Center= 4.1D-03, -2.4D+00, 1.1D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.391211 9 C s 309 0.863837 11 O dxy 126 -0.746127 5 C s 312 -0.714305 11 O dyz 391 0.715105 14 N s 216 0.690622 8 C pz 272 -0.673956 10 N px 313 -0.659135 11 O dzz 362 -0.639371 13 C s 215 -0.631085 8 C py Vector 443 Occ=0.000000D+00 E= 6.785424D+00 MO Center= 5.6D-01, 9.7D-01, 4.7D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 3.229873 7 C s 155 -2.694048 6 C s 362 2.013669 13 C s 157 1.910590 6 C py 186 1.618195 7 C py 101 -1.279345 4 C s 358 1.073121 13 C s 43 1.019025 2 N s 188 -0.973643 7 C s 78 -0.931301 3 O dxz Vector 444 Occ=0.000000D+00 E= 6.810081D+00 MO Center= -7.7D-01, 1.7D+00, -1.4D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 2.868566 5 C s 43 2.106420 2 N s 97 -1.886202 4 C s 362 -1.799849 13 C s 157 -1.762867 6 C py 158 1.295299 6 C pz 213 -1.247311 8 C s 78 -1.050619 3 O dxz 155 -1.000915 6 C s 101 0.963891 4 C s Vector 445 Occ=0.000000D+00 E= 6.812851D+00 MO Center= 3.8D-01, -4.7D-01, 8.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 -3.331024 14 N s 155 3.047192 6 C s 275 1.638447 10 N s 387 -1.492881 14 N s 215 1.286122 8 C py 420 0.985121 15 O s 126 -0.933767 5 C s 158 0.937954 6 C pz 184 -0.932247 7 C s 271 0.905321 10 N s Vector 446 Occ=0.000000D+00 E= 6.827874D+00 MO Center= 3.8D-02, -7.0D-01, 5.4D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 3.051043 14 N s 184 -2.362821 7 C s 97 -2.071432 4 C s 362 -1.995206 13 C s 242 1.933772 9 C s 358 -1.869648 13 C s 187 1.852174 7 C pz 387 1.631485 14 N s 275 1.535306 10 N s 157 -1.511684 6 C py Vector 447 Occ=0.000000D+00 E= 6.852458D+00 MO Center= -1.1D+00, 1.6D+00, -1.8D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 4.458435 9 C s 126 -3.176052 5 C s 184 2.756882 7 C s 157 2.736370 6 C py 213 -2.689411 8 C s 186 2.156279 7 C py 215 -1.757474 8 C py 41 -1.447088 2 N py 216 1.423239 8 C pz 99 1.405183 4 C py Vector 448 Occ=0.000000D+00 E= 6.900165D+00 MO Center= 1.1D+00, -4.1D-02, 1.4D+00, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.515986 13 C s 184 -1.293422 7 C s 242 1.022304 9 C s 157 -1.006767 6 C py 425 -0.954434 15 O dxy 275 -0.934264 10 N s 362 0.899736 13 C s 97 -0.722610 4 C s 457 0.720528 16 O dyz 310 0.693013 11 O dxz Vector 449 Occ=0.000000D+00 E= 6.901096D+00 MO Center= 4.5D-01, -1.5D+00, 5.5D-01, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 4.102737 13 C s 358 3.999171 13 C s 101 -2.439240 4 C s 391 -1.790208 14 N s 242 1.670093 9 C s 184 -1.593812 7 C s 188 -1.600512 7 C s 361 -1.378712 13 C pz 159 1.224266 6 C s 190 1.230205 7 C py Vector 450 Occ=0.000000D+00 E= 6.907822D+00 MO Center= -1.4D+00, 1.9D+00, -2.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.083671 3 O dxy 83 -0.782067 3 O dxy 80 -0.724094 3 O dyz 242 0.714473 9 C s 18 0.644972 1 O dxx 112 0.587578 4 C dxy 54 -0.575977 2 N dxy 23 -0.558969 1 O dzz 20 0.553100 1 O dxz 86 0.541518 3 O dyz Vector 451 Occ=0.000000D+00 E= 6.918678D+00 MO Center= -4.7D-01, -3.1D+00, -1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 1.696009 13 C s 312 1.351560 11 O dyz 362 1.187866 13 C s 213 -1.090391 8 C s 318 -0.917887 11 O dyz 184 -0.906356 7 C s 187 -0.806137 7 C pz 185 -0.721093 7 C px 101 -0.670367 4 C s 157 -0.652917 6 C py Vector 452 Occ=0.000000D+00 E= 6.947064D+00 MO Center= -1.6D+00, 2.0D+00, -2.4D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 1.553233 5 C s 242 -1.345965 9 C s 99 -1.264402 4 C py 77 -1.112319 3 O dxy 98 -0.931093 4 C px 244 -0.904471 9 C py 83 0.771892 3 O dxy 80 0.742785 3 O dyz 19 0.703387 1 O dxy 155 -0.661110 6 C s Vector 453 Occ=0.000000D+00 E= 6.967977D+00 MO Center= -7.0D-01, -3.0D+00, -3.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 3.565303 9 C s 184 -2.948238 7 C s 216 2.924572 8 C pz 214 2.138414 8 C px 186 1.711869 7 C py 185 1.164958 7 C px 274 -1.086948 10 N pz 187 1.016931 7 C pz 244 -0.974347 9 C py 126 -0.965992 5 C s Vector 454 Occ=0.000000D+00 E= 7.011373D+00 MO Center= 2.0D+00, 1.4D+00, 2.1D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 1.923765 14 N s 391 1.509929 14 N s 155 -1.251217 6 C s 426 -1.063324 15 O dxz 425 0.878282 15 O dxy 242 0.742562 9 C s 432 0.743800 15 O dxz 445 -0.678268 16 O s 213 -0.669011 8 C s 431 -0.639467 15 O dxy Vector 455 Occ=0.000000D+00 E= 7.024354D+00 MO Center= 1.7D+00, 1.1D+00, 2.0D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 -0.901371 15 O s 388 0.884407 14 N px 425 0.873272 15 O dxy 426 0.856613 15 O dxz 455 -0.851699 16 O dxz 184 -0.709342 7 C s 390 -0.642598 14 N pz 445 0.634515 16 O s 387 0.605471 14 N s 431 -0.607142 15 O dxy Vector 456 Occ=0.000000D+00 E= 7.029034D+00 MO Center= -6.5D-01, -1.9D+00, -4.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 184 1.168834 7 C s 242 -1.018536 9 C s 157 0.987945 6 C py 338 0.824490 12 O dxy 99 -0.797135 4 C py 272 -0.640679 10 N px 310 0.576750 11 O dxz 344 -0.577366 12 O dxy 97 0.558010 4 C s 186 0.537513 7 C py Vector 457 Occ=0.000000D+00 E= 7.037167D+00 MO Center= -1.4D+00, 1.2D+00, -2.0D+00, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 242 1.581467 9 C s 213 -1.244243 8 C s 80 -1.120457 3 O dyz 97 -1.010611 4 C s 86 0.822030 3 O dyz 215 -0.817456 8 C py 245 0.800024 9 C pz 41 0.770137 2 N py 22 0.755101 1 O dyz 186 0.728625 7 C py Vector 458 Occ=0.000000D+00 E= 7.154379D+00 MO Center= -1.0D+00, -1.6D+00, -9.6D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 2.367559 10 N s 273 1.966843 10 N py 215 1.933523 8 C py 242 -1.527179 9 C s 39 1.350788 2 N s 387 -1.115755 14 N s 275 1.102715 10 N s 219 1.058238 8 C py 338 1.056643 12 O dxy 186 -1.015158 7 C py Vector 459 Occ=0.000000D+00 E= 7.165562D+00 MO Center= 1.9D+00, 1.4D+00, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 2.678125 14 N s 387 1.977651 14 N s 362 -1.902214 13 C s 184 -1.809353 7 C s 155 1.553933 6 C s 101 1.343069 4 C s 190 -1.128713 7 C py 390 -1.085552 14 N pz 388 -1.023594 14 N px 426 0.956391 15 O dxz Vector 460 Occ=0.000000D+00 E= 7.182650D+00 MO Center= -1.3D+00, 5.2D-01, -1.8D+00, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 3.604667 2 N s 184 3.212061 7 C s 271 -2.756537 10 N s 215 -2.307447 8 C py 157 2.034547 6 C py 100 1.999230 4 C pz 126 -1.907626 5 C s 186 1.688627 7 C py 97 -1.537471 4 C s 273 -1.537337 10 N py Vector 461 Occ=0.000000D+00 E= 7.350141D+00 MO Center= 2.0D+00, 1.3D+00, 1.8D+00, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 416 4.142168 15 O s 445 -3.110739 16 O s 388 -2.639668 14 N px 417 -1.848078 15 O px 390 1.471191 14 N pz 448 1.146323 16 O pz 10 0.925543 1 O s 424 -0.889570 15 O dxx 433 -0.876056 15 O dyy 412 -0.853092 15 O s Vector 462 Occ=0.000000D+00 E= 7.351756D+00 MO Center= -1.0D+00, 1.2D+00, -1.4D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 -2.909164 13 C s 10 2.880022 1 O s 68 2.288347 3 O s 101 2.249300 4 C s 445 2.103022 16 O s 43 1.973952 2 N s 191 1.834355 7 C pz 159 -1.451446 6 C s 275 1.457245 10 N s 39 -1.378256 2 N s Vector 463 Occ=0.000000D+00 E= 7.371570D+00 MO Center= -2.3D-01, -2.5D+00, -2.2D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 300 4.501565 11 O s 184 -2.898377 7 C s 275 2.692307 10 N s 273 2.273630 10 N py 215 1.808688 8 C py 301 -1.556240 11 O px 214 1.521270 8 C px 187 1.441074 7 C pz 267 -1.419013 10 N s 68 -1.411622 3 O s Vector 464 Occ=0.000000D+00 E= 7.377204D+00 MO Center= -1.3D+00, -2.6D+00, -8.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 329 5.024082 12 O s 272 3.093784 10 N px 300 -2.167561 11 O s 362 1.925710 13 C s 330 1.896420 12 O px 274 1.869043 10 N pz 216 -1.626252 8 C pz 242 -1.598101 9 C s 214 -1.543424 8 C px 10 -1.509617 1 O s Vector 465 Occ=0.000000D+00 E= 7.402055D+00 MO Center= 1.2D+00, 1.3D+00, 1.4D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 4.046712 14 N s 445 3.624992 16 O s 162 -3.560168 6 C pz 160 -3.257826 6 C px 242 3.271065 9 C s 416 2.983292 15 O s 161 -2.441580 6 C py 10 -2.158318 1 O s 390 -2.047117 14 N pz 99 1.935486 4 C py Vector 466 Occ=0.000000D+00 E= 7.407544D+00 MO Center= -1.2D+00, 2.1D+00, -1.9D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 4.948563 3 O s 41 -3.866328 2 N py 10 -3.769775 1 O s 242 3.183763 9 C s 99 2.719742 4 C py 126 -2.511936 5 C s 70 -2.043093 3 O py 100 1.746688 4 C pz 42 -1.724012 2 N pz 98 1.570491 4 C px Vector 467 Occ=0.000000D+00 E= 8.604268D+00 MO Center= -1.8D-01, 8.5D-02, -2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 -3.840499 14 N s 238 3.782749 9 C s 97 3.437666 4 C s 155 3.292598 6 C s 213 3.286237 8 C s 122 3.094870 5 C s 180 3.108093 7 C s 93 2.717249 4 C s 209 2.650308 8 C s 275 -2.522370 10 N s Vector 468 Occ=0.000000D+00 E= 8.702552D+00 MO Center= 1.5D-02, 1.1D-01, 1.9D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 3.947882 7 C s 122 -3.625498 5 C s 97 -3.500886 4 C s 43 3.063227 2 N s 93 -3.019819 4 C s 209 2.937728 8 C s 213 2.855198 8 C s 184 2.734557 7 C s 275 -2.493045 10 N s 192 -1.897391 7 C dxx Vector 469 Occ=0.000000D+00 E= 8.719521D+00 MO Center= -4.6D-02, 1.6D-01, -7.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 5.226675 14 N s 155 -4.276530 6 C s 238 3.937236 9 C s 151 -3.484441 6 C s 242 2.799497 9 C s 122 -2.591349 5 C s 275 -2.198478 10 N s 213 2.169535 8 C s 184 -2.096437 7 C s 163 1.885141 6 C dxx Vector 470 Occ=0.000000D+00 E= 8.853035D+00 MO Center= 1.2D+00, -1.5D+00, 1.8D+00, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 362 9.752963 13 C s 358 8.704781 13 C s 354 5.993996 13 C s 101 -5.578249 4 C s 188 -4.240576 7 C s 366 -3.126596 13 C dxx 369 -3.116820 13 C dyy 371 -3.119131 13 C dzz 375 -2.774488 13 C dyy 372 -2.739443 13 C dxx Vector 471 Occ=0.000000D+00 E= 8.912243D+00 MO Center= -1.1D-01, -4.3D-02, -1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 7.191585 8 C s 184 -4.854390 7 C s 126 4.427015 5 C s 97 -3.364865 4 C s 209 3.334559 8 C s 122 3.294718 5 C s 242 -3.124170 9 C s 230 -2.156137 8 C dyy 93 -2.122694 4 C s 227 -2.030218 8 C dxx Vector 472 Occ=0.000000D+00 E= 8.950471D+00 MO Center= -1.3D-01, 2.5D-01, -2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 -5.993278 6 C s 97 5.832456 4 C s 242 -5.622504 9 C s 184 4.377446 7 C s 151 -3.054135 6 C s 238 -2.980790 9 C s 93 2.905810 4 C s 362 2.176841 13 C s 43 -1.923648 2 N s 358 -1.876680 13 C s Vector 473 Occ=0.000000D+00 E= 9.055476D+00 MO Center= 6.8D-02, 3.5D-01, 2.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 7.359420 5 C s 184 6.754059 7 C s 155 -6.654286 6 C s 97 -6.331092 4 C s 213 -6.179643 8 C s 242 5.769182 9 C s 122 2.955936 5 C s 151 -2.354527 6 C s 358 -2.205903 13 C s 180 2.074355 7 C s Vector 474 Occ=0.000000D+00 E= 1.269607D+01 MO Center= -1.1D+00, 9.0D-01, -1.6D+00, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 6.339294 2 N s 35 5.924396 2 N s 362 -3.872895 13 C s 271 -3.290640 10 N s 267 -3.020045 10 N s 47 -2.829046 2 N dxx 52 -2.826729 2 N dzz 50 -2.809493 2 N dyy 101 2.738676 4 C s 53 -2.342962 2 N dxx Vector 475 Occ=0.000000D+00 E= 1.270628D+01 MO Center= -7.4D-01, -1.6D+00, -6.2D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 6.491614 10 N s 267 5.848924 10 N s 39 3.506663 2 N s 35 3.197480 2 N s 279 -2.815379 10 N dxx 282 -2.822382 10 N dyy 284 -2.819544 10 N dzz 290 -2.399792 10 N dzz 285 -2.363828 10 N dxx 288 -2.374410 10 N dyy Vector 476 Occ=0.000000D+00 E= 1.271940D+01 MO Center= 1.5D+00, 1.1D+00, 1.7D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 7.437341 14 N s 383 6.519044 14 N s 395 -3.141694 14 N dxx 398 -3.150425 14 N dyy 400 -3.145520 14 N dzz 404 -2.698841 14 N dyy 406 -2.650054 14 N dzz 401 -2.615464 14 N dxx 162 -2.462867 6 C pz 160 -2.179605 6 C px Vector 477 Occ=0.000000D+00 E= 1.778110D+01 MO Center= 1.1D+00, 1.1D-01, 1.4D+00, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 412 4.447316 15 O s 441 4.417304 16 O s 416 4.329788 15 O s 445 4.340737 16 O s 391 4.150533 14 N s 275 3.850583 10 N s 420 -3.418667 15 O s 449 -3.182962 16 O s 325 3.132892 12 O s 329 2.977879 12 O s Vector 478 Occ=0.000000D+00 E= 1.778413D+01 MO Center= -8.9D-01, 6.5D-01, -1.3D+00, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 6.491921 2 N s 6 4.184902 1 O s 64 4.141167 3 O s 10 4.064204 1 O s 68 3.914229 3 O s 275 3.514509 10 N s 14 -3.495621 1 O s 72 -3.476498 3 O s 391 -2.957417 14 N s 325 2.732826 12 O s Vector 479 Occ=0.000000D+00 E= 1.780018D+01 MO Center= -6.7D-01, -2.9D-01, -7.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 5.991102 10 N s 43 -5.436035 2 N s 325 3.843363 12 O s 329 3.739190 12 O s 64 -3.568444 3 O s 68 -3.429180 3 O s 72 3.352162 3 O s 333 -3.300117 12 O s 296 3.230102 11 O s 300 3.191123 11 O s Vector 480 Occ=0.000000D+00 E= 1.794220D+01 MO Center= 1.9D+00, 1.4D+00, 2.2D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 6.254742 15 O s 449 -6.201036 16 O s 445 5.787545 16 O s 416 -5.692818 15 O s 441 5.251364 16 O s 412 -5.180317 15 O s 392 -3.501247 14 N px 394 2.471969 14 N pz 453 -2.348079 16 O dxx 456 -2.351858 16 O dyy Vector 481 Occ=0.000000D+00 E= 1.798645D+01 MO Center= -1.6D+00, 2.1D+00, -2.4D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.517100 1 O s 72 -7.446569 3 O s 10 -6.105521 1 O s 68 5.867449 3 O s 6 -5.295082 1 O s 45 5.130241 2 N py 64 5.075833 3 O s 46 2.833021 2 N pz 18 2.389558 1 O dxx 21 2.385812 1 O dyy Vector 482 Occ=0.000000D+00 E= 1.799862D+01 MO Center= -6.0D-01, -3.2D+00, -2.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 7.732485 11 O s 333 -7.181148 12 O s 300 -6.373920 11 O s 329 5.626950 12 O s 296 -5.462877 11 O s 276 -5.073404 10 N px 325 4.839549 12 O s 278 -2.863963 10 N pz 308 2.473996 11 O dxx 311 2.482142 11 O dyy Vector 483 Occ=0.000000D+00 E= 3.531572D+01 MO Center= 4.6D-02, 2.1D-01, 2.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.200279 6 C s 213 5.961762 8 C s 391 -4.502383 14 N s 122 4.199307 5 C s 97 4.038405 4 C s 238 3.656253 9 C s 180 3.237208 7 C s 172 -2.622976 6 C dyy 362 -2.473050 13 C s 275 -2.197500 10 N s Vector 484 Occ=0.000000D+00 E= 3.567318D+01 MO Center= 8.4D-01, -9.8D-01, 1.3D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 358 9.582563 13 C s 362 7.063790 13 C s 184 -6.388683 7 C s 354 4.226579 13 C s 97 -3.927469 4 C s 350 -3.863090 13 C s 101 -3.836415 4 C s 188 -3.141705 7 C s 213 2.858378 8 C s 375 -2.851826 13 C dyy Vector 485 Occ=0.000000D+00 E= 3.586860D+01 MO Center= -1.6D-01, 3.3D-01, -2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 126 5.504966 5 C s 242 -4.368589 9 C s 122 4.016983 5 C s 238 -3.641586 9 C s 358 -3.348549 13 C s 362 -3.245929 13 C s 118 -3.022788 5 C s 213 2.870325 8 C s 234 2.870475 9 C s 155 -2.630595 6 C s Vector 486 Occ=0.000000D+00 E= 3.601896D+01 MO Center= 1.2D-01, -3.7D-01, 2.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 180 4.546903 7 C s 184 4.567555 7 C s 362 3.876564 13 C s 238 -3.652620 9 C s 242 -3.346109 9 C s 176 -3.304714 7 C s 391 -3.195694 14 N s 155 2.638264 6 C s 234 2.480340 9 C s 201 -2.453884 7 C dyy Vector 487 Occ=0.000000D+00 E= 3.624195D+01 MO Center= -3.3D-01, 5.7D-01, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 97 9.992828 4 C s 362 4.710679 13 C s 93 4.642277 4 C s 242 -4.538792 9 C s 43 -4.059642 2 N s 89 -3.892967 4 C s 116 -3.040271 4 C dzz 111 -2.822562 4 C dxx 126 -2.830681 5 C s 358 2.695004 13 C s Vector 488 Occ=0.000000D+00 E= 3.632093D+01 MO Center= -1.8D-02, -4.9D-01, 8.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 213 6.857994 8 C s 209 4.873178 8 C s 155 -4.279084 6 C s 275 -4.183072 10 N s 205 -3.729257 8 C s 230 -3.066848 8 C dyy 391 2.772894 14 N s 122 -2.697053 5 C s 151 -2.708689 6 C s 219 -2.519247 8 C py Vector 489 Occ=0.000000D+00 E= 3.681086D+01 MO Center= 3.1D-01, 1.4D-01, 3.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 155 7.791421 6 C s 184 -6.294178 7 C s 126 -5.495435 5 C s 213 4.976894 8 C s 362 -4.042288 13 C s 151 3.791993 6 C s 101 3.526828 4 C s 180 -3.338360 7 C s 242 -3.246173 9 C s 122 -2.919145 5 C s Vector 490 Occ=0.000000D+00 E= 5.095220D+01 MO Center= -1.1D+00, 1.1D+00, -1.7D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 7.489062 2 N s 35 4.888429 2 N s 362 -4.729312 13 C s 31 -4.056096 2 N s 101 3.279553 4 C s 271 -3.214308 10 N s 53 -2.539303 2 N dxx 58 -2.514334 2 N dzz 56 -2.440338 2 N dyy 30 2.387324 2 N s Vector 491 Occ=0.000000D+00 E= 5.109320D+01 MO Center= -5.4D-01, -1.8D+00, -3.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 271 7.678365 10 N s 267 4.850405 10 N s 263 -4.064526 10 N s 39 3.068081 2 N s 288 -2.597084 10 N dyy 290 -2.587789 10 N dzz 285 -2.474885 10 N dxx 262 2.387364 10 N s 284 -2.394940 10 N dzz 279 -2.382835 10 N dxx Vector 492 Occ=0.000000D+00 E= 5.124799D+01 MO Center= 1.4D+00, 1.2D+00, 1.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 387 8.403771 14 N s 383 5.143730 14 N s 379 -4.296886 14 N s 404 -2.800855 14 N dyy 406 -2.683443 14 N dzz 401 -2.587768 14 N dxx 398 -2.537732 14 N dyy 378 2.519581 14 N s 395 -2.517521 14 N dxx 400 -2.522806 14 N dzz Vector 493 Occ=0.000000D+00 E= 6.753914D+01 MO Center= -1.3D+00, 1.1D-01, -1.6D+00, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 7.253712 2 N s 275 4.704660 10 N s 10 4.056122 1 O s 68 4.067293 3 O s 14 -3.857751 1 O s 72 -3.758996 3 O s 329 3.340010 12 O s 333 -3.235255 12 O s 300 2.979859 11 O s 64 2.922592 3 O s Vector 494 Occ=0.000000D+00 E= 6.757443D+01 MO Center= 7.8D-01, 2.6D-01, 9.5D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 391 4.732112 14 N s 275 4.512916 10 N s 416 4.197493 15 O s 445 4.130708 16 O s 420 -3.509600 15 O s 449 -3.272849 16 O s 43 -3.220114 2 N s 329 3.091220 12 O s 412 2.875228 15 O s 441 2.821570 16 O s Vector 495 Occ=0.000000D+00 E= 6.763880D+01 MO Center= 6.0D-03, 1.2D-01, 5.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 275 6.031219 10 N s 43 -5.198350 2 N s 329 3.480556 12 O s 333 -3.468523 12 O s 72 3.344124 3 O s 416 -3.317957 15 O s 68 -3.191048 3 O s 445 -3.150536 16 O s 219 2.934946 8 C py 420 2.753579 15 O s Vector 496 Occ=0.000000D+00 E= 6.809515D+01 MO Center= 1.9D+00, 1.4D+00, 2.2D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 420 6.994657 15 O s 449 -6.918513 16 O s 445 5.989733 16 O s 416 -5.859200 15 O s 392 -3.960578 14 N px 441 3.630949 16 O s 412 -3.562008 15 O s 437 -3.117318 16 O s 408 3.055718 15 O s 394 2.798656 14 N pz Vector 497 Occ=0.000000D+00 E= 6.829396D+01 MO Center= -1.6D+00, 2.1D+00, -2.4D+00, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.528546 1 O s 72 -8.417993 3 O s 10 -6.350328 1 O s 68 6.062700 3 O s 45 5.899636 2 N py 6 -3.673872 1 O s 64 3.497848 3 O s 46 3.266955 2 N pz 2 3.178161 1 O s 60 -3.020312 3 O s Vector 498 Occ=0.000000D+00 E= 6.838576D+01 MO Center= -5.3D-01, -3.2D+00, -1.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 304 8.947250 11 O s 333 -7.963134 12 O s 300 -6.861536 11 O s 276 -5.827718 10 N px 329 5.675426 12 O s 296 -3.909535 11 O s 292 3.403306 11 O s 278 -3.294236 10 N pz 325 3.216882 12 O s 321 -2.792393 12 O s center of mass -------------- x = -0.02162209 y = 0.05062732 z = -0.03920967 moments of inertia (a.u.) ------------------ 5178.947993246378 -186.135937422571 -1549.966829114366 -186.135937422571 3572.896375859762 282.336254349476 -1549.966829114366 282.336254349476 4484.984334676491 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -1.000000 -58.000000 -58.000000 115.000000 1 1 0 0 0.163966 0.081983 0.081983 -0.000000 1 0 1 0 -2.967694 -1.483847 -1.483847 0.000000 1 0 0 1 0.879941 0.439971 0.439971 -0.000000 2 2 0 0 -81.034272 -409.030768 -409.030768 737.027263 2 1 1 0 -4.416341 -43.575479 -43.575479 82.734617 2 1 0 1 -11.749247 -403.711065 -403.711065 795.672882 2 0 2 0 -104.588795 -823.791413 -823.791413 1542.994030 2 0 1 1 -0.727100 78.750369 78.750369 -158.227838 2 0 0 2 -83.666429 -591.533569 -591.533569 1099.400708 Task times cpu: 117.6s wall: 117.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-188216.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 58 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.36918221973363469 Task times cpu: 1.1s wall: 1.1s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-188216.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 59 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345897 28.345897 28.345897 max element 0.34417085032591693 Task times cpu: 1.1s wall: 1.1s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 24 58 current total bytes 0 0 maximum total bytes 161960 52182840 maximum total K-bytes 162 52183 maximum total M-bytes 1 53 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 121.9s wall: 121.9s SLURM_JOB_ID: 225588 ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs] ------ ------------ --------- ------- -------- ------------------------------ 225588 eric.bylaska bsc120c 1 603 20.100 # MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME